Mrv1652305152117362D
24 25 0 0 1 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -1.1270 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 6 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
13 12 1 0 0 0 0
14 2 1 6 0 0 0
14 5 1 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 8 1 0 0 0 0
10 15 1 6 0 0 0
16 8 1 0 0 0 0
12 17 1 1 0 0 0
13 18 1 6 0 0 0
19 15 1 0 0 0 0
9 20 1 1 0 0 0
10 21 1 1 0 0 0
11 22 1 1 0 0 0
12 23 1 6 0 0 0
13 24 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025904
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)C[C@@]([H])(O)[C@]([H])(O)[C@@]2(C)CC[C@@]([H])(C[C@]12[H])C(C)(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C15H28O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,14+,15?/m1/s1
> <INCHI_KEY>
CRXFQLRTUUVXSD-ORPFEIRQSA-N
> <FORMULA>
C15H28O4
> <MOLECULAR_WEIGHT>
272.385
> <EXACT_MASS>
272.198759382
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
30.724351619498908
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,4R,4aR,6S,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalene-1,2-diol
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
0.5267490883333326
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.038076418942577
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.430048600556923
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715341718176896
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
73.0047
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,4aR,6S,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-octahydro-1H-naphthalene-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$