Mrv0541 05061312292D
19 21 0 0 0 0 999 V2000
-0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
10 4 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 2 0 0 0 0
12 5 1 0 0 0 0
12 9 1 0 0 0 0
13 8 1 0 0 0 0
14 3 1 0 0 0 0
14 7 1 0 0 0 0
14 9 1 0 0 0 0
14 10 1 0 0 0 0
15 6 1 0 0 0 0
15 11 1 0 0 0 0
16 12 2 0 0 0 0
17 13 2 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021129
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C(=O)CCC2CC3(O)OC(=O)C(C)=C3CC12C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h9-10,18H,4-7H2,1-3H3
> <INCHI_KEY>
AQAVKEZEFHFROC-UHFFFAOYSA-N
> <FORMULA>
C15H20O4
> <MOLECULAR_WEIGHT>
264.3169
> <EXACT_MASS>
264.136159128
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
27.894535807910422
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9a-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
2.340347317000001
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.735115946021843
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.258244579579628
> <JCHEM_PKA_STRONGEST_BASIC>
-4.435443820191282
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
69.3938
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9a-hydroxy-3,4a,5-trimethyl-4H,5H,7H,8H,8aH,9H-naphtho[2,3-b]furan-2,6-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021129
> <GENERIC_NAME>
3-Oxo-8b-hydroxy-7(11)-eremophilen-12,8-olide
$$$$