Showing Compound 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol (FDB013873)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:57 UTC

Update date

2018-05-29 01:08:23 UTC

Primary ID

FDB013873

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol

Description

3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol.

CAS Number

70080-82-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4-dihydro-6-Methoxy-3,7-dimethyl-1H-benzopyran-8-ol	HMDB, MeSH
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-benzopyran-8-ol	biospider
3,7-Dimethyl-6-methoxy-8-isochromanol	biospider
3,7-Dimethyl-8-hydroxy-6-methoxyisochroman	biospider
3,8-Dihydroxy-1,2,4-trimethoxyxanthone	HMDB
8-Hydroxy-6-methoxy-3,7-dimethylisochroman	db_source
8-Isochromanol, 3,7-dimethyl-6-methoxy-	biospider
DHMI-8	MeSH, HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.36	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.84 m³·mol⁻¹	ChemAxon
Polarizability	23.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16O3

IUPAC name

6-methoxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-8-ol

InChI Identifier

InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3

InChI Key

OQMJILQCXYKZEM-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C)C(O)=C2COC(C)CC2=C1

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

Classification

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.21%; H 7.74%; O 23.05%	DFC
Melting Point	Mp 122°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ikc-0900000000-022f0166d67e7e4ce061	Spectrum
Predicted GC-MS	3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-1090000000-92b370db3e5503b3dcd3	Spectrum
Predicted GC-MS	3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2290000000-ca58f108a5f750468da3	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-1920000000-e40ce9849da83e24c3cf	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-7900000000-820450c556ac38ac06a2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-599f12978cde90daf6b9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1970000000-ffcc355a6d32f45431d5	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-2900000000-edc289af9141b9bbaab3	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-48e778bb33693fbfbece	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0980000000-fa63668eb11440527af4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-2900000000-8c34032be36ad5b76bc1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-65fdf834be31e8e78310	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0890000000-b0f55d1ead0874ea47d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-0900000000-dbedf07db2c18d722f28	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

46202

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

50969

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35224

CRC / DFC (Dictionary of Food Compounds) ID

JJH90-N:JJH90-N

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00036526

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol (FDB013873)

Structure for FDB013873 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)