Mrv1652305142123222D
18 20 0 0 1 0 999 V2000
4.0536 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 -0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 -0.7139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4690 1.0243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8991 -0.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 1.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 1 1 0 0 0 0
9 7 2 0 0 0 0
10 8 1 0 0 0 0
11 8 2 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
12 10 2 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
14 4 1 6 0 0 0
14 5 1 0 0 0 0
14 10 1 0 0 0 0
14 13 1 0 0 0 0
15 6 1 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
15 17 1 6 0 0 0
18 12 1 0 0 0 0
18 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0003265
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=CC2=C(C=C1O)[C@@]1(C)CC[C@@](O)(O2)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-7-12-10(8-11(9)16)14(4)5-6-15(17,18-12)13(14,2)3/h7-8,16-17H,5-6H2,1-4H3/t14-,15-/m1/s1
> <INCHI_KEY>
KANVQRLDTGOSBL-HUUCEWRRSA-N
> <FORMULA>
C15H20O3
> <MOLECULAR_WEIGHT>
248.322
> <EXACT_MASS>
248.141244504
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.470970616919445
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,9R)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene-4,9-diol
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
3.452345026333333
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.570636804032757
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.190204653201429
> <JCHEM_PKA_STRONGEST_BASIC>
-4.3216990441763015
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
69.46460000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene-4,9-diol
> <JCHEM_VEBER_RULE>
0
$$$$