Mrv0541 05061310402D
18 19 0 0 0 0 999 V2000
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
1.1468 1.6002 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
3.5724 -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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -0.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
8 7 1 0 0 0 0
9 3 1 0 0 0 0
10 5 1 0 0 0 0
10 9 2 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 8 2 0 0 0 0
12 10 1 0 0 0 0
14 4 1 0 0 0 0
14 6 1 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 13 2 0 0 0 0
17 13 1 0 0 0 0
18 12 1 0 0 0 0
18 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018229
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(O)C(C)=C2CCC(C)(OC2=C1C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
> <INCHI_KEY>
GLEVLJDDWXEYCO-UHFFFAOYSA-N
> <FORMULA>
C14H18O4
> <MOLECULAR_WEIGHT>
250.2903
> <EXACT_MASS>
250.120509064
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
26.937731874970144
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
3.65943605
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.683424566841119
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.765815991743847
> <JCHEM_PKA_STRONGEST_BASIC>
-4.911183415952698
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
68.07950000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trolox
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018229
> <GENERIC_NAME>
3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid
$$$$