Mrv1652305152110412D
23 25 0 0 1 0 999 V2000
0.3457 3.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 2.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 0.6756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3588 1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6590 1.2392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0144 1.9885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0272 1.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1596 2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 1.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8086 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 3.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 2.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 0.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 2.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 2.5649 0.0000 H 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
8 6 2 0 0 0 0
9 2 1 1 0 0 0
9 4 1 0 0 0 0
10 3 1 1 0 0 0
11 5 1 0 0 0 0
11 10 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 10 1 0 0 0 0
15 6 1 6 0 0 0
15 7 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
12 16 1 1 0 0 0
17 14 2 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
9 19 1 1 0 0 0
10 20 1 6 0 0 0
11 21 1 6 0 0 0
12 22 1 6 0 0 0
13 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018520
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@@]2(C=C1C)[C@@]1([H])OC(=O)[C@@]([H])(C)[C@@]1([H])CC[C@]2([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-8-6-15(7-12(8)16)9(2)4-5-11-10(3)14(17)18-13(11)15/h6,9-13,16H,4-5,7H2,1-3H3/t9-,10-,11+,12+,13-,15+/m0/s1
> <INCHI_KEY>
YFEHCRSOHCIZLB-JSXSYOHWSA-N
> <FORMULA>
C15H22O3
> <MOLECULAR_WEIGHT>
250.338
> <EXACT_MASS>
250.156894568
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
27.52295978617522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,3aR,4'R,6S,7R,7aS)-4'-hydroxy-3,3',6-trimethyl-3,3a,4,5,6,7a-hexahydro-2H-spiro[1-benzofuran-7,1'-cyclopentan]-2'-en-2-one
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
2.0834833403333333
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.590649246244762
> <JCHEM_PKA_STRONGEST_BASIC>
-2.977850019692541
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
68.828
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4'R,6S,7R,7aS)-4'-hydroxy-3,3',6-trimethyl-3,3a,4,5,6,7a-hexahydrospiro[1-benzofuran-7,1'-cyclopentan]-2'-en-2-one
> <JCHEM_VEBER_RULE>
0
$$$$