Mrv0541 02241217152D          

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M  END
> <DATABASE_ID>
FDB019301

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC=C(C=C1)C1OCC(CO)O1.CC1=CC=C(C=C1)C1OCC(O)CO1.CC1=CC(=CC=C1)C1OCC(CO)O1.CC1=CC(=CC=C1)C1OCC(O)CO1.CC1=CC=CC=C1C1OCC(CO)O1.CC1=CC=CC=C1C1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/6C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11;1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11;1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11;1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11;1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h4*2-5,10-12H,6-7H2,1H3;2*2-5,9,11-12H,6-7H2,1H3

> <INCHI_KEY>
BMZXTVAOESSPPI-UHFFFAOYSA-N

> <FORMULA>
C66H84O18

> <MOLECULAR_WEIGHT>
1165.3624

> <EXACT_MASS>
1164.565765884

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.141242496668596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol

> <JCHEM_LOGP>
1.839486618333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596365893939861

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9753495579907048

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.4409

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019301

> <GENERIC_NAME>
Tolualdehyde glyceryl acetal

$$$$