Mrv1652305152107102D
21 23 0 0 1 0 999 V2000
0.6543 2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 2.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9642 2.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5517 0.7907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4506 1.2756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2968 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 0.7907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8843 1.2756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4492 2.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 1.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 0.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 1.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 1 1 6 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
14 4 1 1 0 0 0
14 8 1 0 0 0 0
14 12 1 0 0 0 0
15 6 1 6 0 0 0
15 9 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
10 16 1 6 0 0 0
12 17 1 1 0 0 0
9 18 1 1 0 0 0
10 19 1 1 0 0 0
11 20 1 6 0 0 0
12 21 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0014016
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@@]2([H])C(C)(C)C[C@]3(C)[C@@]([H])(O)C=C[C@]23[C@]1([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-12,16-17H,7-8H2,1-4H3/t9-,10-,11+,12+,14-,15+/m1/s1
> <INCHI_KEY>
RPUQFKXVTKMLAL-JVHLPBCQSA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.08348866822586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3R,5S,8S,9S)-2,6,6,8-tetramethyltricyclo[6.3.0.0^{1,5}]undec-10-ene-3,9-diol
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
1.7741756306666674
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.251098893854873
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.868712961216925
> <JCHEM_PKA_STRONGEST_BASIC>
-0.713964733242248
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
68.84150000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5S,8S,9S)-2,6,6,8-tetramethyltricyclo[6.3.0.0^{1,5}]undec-10-ene-3,9-diol
> <JCHEM_VEBER_RULE>
0
$$$$