Mrv0541 05061308402D
19 21 0 0 0 0 999 V2000
2.9234 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7088 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 1.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 -0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
8 1 2 0 0 0 0
8 4 1 0 0 0 0
9 2 2 0 0 0 0
10 6 1 0 0 0 0
10 9 1 0 0 0 0
11 5 1 0 0 0 0
12 10 1 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
14 7 1 0 0 0 0
14 11 1 0 0 0 0
15 8 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
17 13 2 0 0 0 0
18 15 1 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014439
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCC3C(OC(=O)C3=C)C1(O)C(=C)CCC2O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3
> <INCHI_KEY>
CFUWPZZLCJXNSQ-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.007588816067965
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
1.43558687
> <ALOGPS_LOGS>
-1.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.701354924324207
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859722739922915
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745770183328837
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
68.779
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-hexahydro-3aH-naphtho[1,2-b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014439
> <GENERIC_NAME>
Tanacetin
$$$$