Mrv0541 05061307262D
20 21 0 0 0 0 999 V2000
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 2 0 0 0 0
8 7 2 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 9 2 0 0 0 0
12 8 1 0 0 0 0
13 10 2 0 0 0 0
14 12 2 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 2 1 0 0 0 0
16 3 1 0 0 0 0
16 6 1 0 0 0 0
16 11 1 0 0 0 0
17 15 2 0 0 0 0
18 4 1 0 0 0 0
18 12 1 0 0 0 0
19 5 1 0 0 0 0
19 14 1 0 0 0 0
20 13 1 0 0 0 0
20 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012120
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3
> <INCHI_KEY>
YSFZHXKUZLVBRX-UHFFFAOYSA-N
> <FORMULA>
C16H18O4
> <MOLECULAR_WEIGHT>
274.3117
> <EXACT_MASS>
274.120509064
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.39782263470341
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
3.0357831333333327
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.633501534640391
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
77.10190000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012120
> <GENERIC_NAME>
3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one
$$$$