Mrv1652305152107152D
23 26 0 0 1 0 999 V2000
-2.3109 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 0.3953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7864 -0.3051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0144 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -0.4171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3102 0.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0822 -0.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0733 0.7161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8741 0.9144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4257 -1.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 -0.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 -1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -1.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0523 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 1 1 1 0 0 0
13 4 1 0 0 0 0
13 6 1 0 0 0 0
13 7 1 6 0 0 0
14 2 1 1 0 0 0
14 5 1 0 0 0 0
14 10 1 0 0 0 0
15 3 1 1 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 7 1 0 0 0 0
15 17 1 6 0 0 0
18 11 1 0 0 0 0
18 12 1 0 0 0 0
8 19 1 6 0 0 0
9 20 1 6 0 0 0
21 10 1 0 0 0 0
11 22 1 6 0 0 0
12 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0014133
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12O[C@]1([H])[C@@](C)(O)[C@@]1(C)C[C@]3([H])C[C@@](C)(CO)C[C@]3([H])C21[H]
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-13(7-16)4-8-5-14(2)10(9(8)6-13)11-12(18-11)15(14,3)17/h8-12,16-17H,4-7H2,1-3H3/t8-,9-,10?,11-,12-,13+,14-,15+/m0/s1
> <INCHI_KEY>
OCHFXMGZTXUYLJ-QQHCZKISSA-N
> <FORMULA>
C15H24O3
> <MOLECULAR_WEIGHT>
252.354
> <EXACT_MASS>
252.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
28.248162068928355
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.0^{2,6}.0^{10,12}]dodecan-9-ol
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
1.0785631043333328
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.162329317557166
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.559054129216143
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4149256406005333
> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995
> <JCHEM_REFRACTIVITY>
67.3601
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.0^{2,6}.0^{10,12}]dodecan-9-ol
> <JCHEM_VEBER_RULE>
0
$$$$