Mrv1652305152111112D
21 23 0 0 1 0 999 V2000
1.9481 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 2.2888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0161 2.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2668 0.9401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4881 0.6676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1696 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 0.7772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8627 1.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8921 0.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 1.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 2.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 1.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 0.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 1 1 6 0 0 0
9 7 1 0 0 0 0
10 5 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 11 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 12 1 0 0 0 0
14 4 1 1 0 0 0
14 6 1 0 0 0 0
14 8 1 0 0 0 0
15 10 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
11 16 1 6 0 0 0
15 17 1 6 0 0 0
9 18 1 1 0 0 0
10 19 1 6 0 0 0
11 20 1 1 0 0 0
12 21 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0019073
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC[C@@]3(C)CC(C)(C)[C@]([H])([C@@]([H])(O)C[C@@]1([H])C)[C@]23O
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-9-7-11(16)12-13(2,3)8-14(4)6-5-10(9)15(12,14)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15-/m1/s1
> <INCHI_KEY>
XQNFHOWLZXWUQN-PIHSVORRSA-N
> <FORMULA>
C15H26O2
> <MOLECULAR_WEIGHT>
238.371
> <EXACT_MASS>
238.193280077
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
27.962043367058776
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,4S,7R,8S,10R,11R)-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecane-8,11-diol
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
2.158183562666666
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.98242778585773
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.877201848895211
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8716291609426854
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
67.7892
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7R,8S,10R,11R)-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecane-8,11-diol
> <JCHEM_VEBER_RULE>
0
$$$$