Mrv1652305152100142D
22 24 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
4.1236 1.3667 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
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
3.1596 2.4767 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
3.3588 1.6761 0.0000 C 0 0 2 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
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
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
2.3366 2.5346 0.0000 O 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
1.8836 0.9574 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
9 1 1 0 0 0 0
9 6 2 0 0 0 0
10 2 1 1 0 0 0
10 8 1 0 0 0 0
11 3 1 1 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
12 10 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 12 1 0 0 0 0
15 6 1 6 0 0 0
15 7 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
13 16 1 1 0 0 0
17 8 1 0 0 0 0
17 14 1 0 0 0 0
10 18 1 6 0 0 0
11 19 1 1 0 0 0
12 20 1 6 0 0 0
13 21 1 6 0 0 0
14 22 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004114
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@@]2(C=C1C)[C@@]1([H])OC[C@@]([H])(C)[C@@]1([H])CC[C@]2([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9-6-15(7-13(9)16)11(3)4-5-12-10(2)8-17-14(12)15/h6,10-14,16H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15-/m1/s1
> <INCHI_KEY>
IAEABCWVVYXBSR-ZAQNNHEOSA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.969533763367114
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,3aR,4'R,6S,7R,7aS)-3,3',6-trimethyl-3,3a,4,5,6,7a-hexahydro-2H-spiro[1-benzofuran-7,1'-cyclopentan]-2'-en-4'-ol
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
2.2862654843333337
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59068620160636
> <JCHEM_PKA_STRONGEST_BASIC>
-2.977833855417378
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
68.9705
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4'R,6S,7R,7aS)-3,3',6-trimethyl-3,3a,4,5,6,7a-hexahydro-2H-spiro[1-benzofuran-7,1'-cyclopentan]-2'-en-4'-ol
> <JCHEM_VEBER_RULE>
1
$$$$