Mrv1652305152102132D
23 25 0 0 1 0 999 V2000
2.9683 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4495 1.5230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8045 0.1836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4495 -0.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6812 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.1472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1687 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 -1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
11 10 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 12 1 6 0 0 0
16 15 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 4 1 6 0 0 0
18 5 1 1 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
14 21 1 6 0 0 0
15 22 1 1 0 0 0
16 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006846
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)[C@@]([H])([C@@]([H])(O1)C1=CC=C(O)C=C1)C2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-5-18(4)11-10-14-17(2,3)16(18)15(20-14)12-6-8-13(19)9-7-12/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16-,18+/m0/s1
> <INCHI_KEY>
KYAKMCAFTRNVKQ-NBOOPKSLSA-N
> <FORMULA>
C18H24O2
> <MOLECULAR_WEIGHT>
272.388
> <EXACT_MASS>
272.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
31.105555324172883
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(1R,2S,5S,7R)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
4.321986682
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472189365508243
> <JCHEM_PKA_STRONGEST_BASIC>
-4.204079712972608
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
80.9679
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,5S,7R)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol
> <JCHEM_VEBER_RULE>
1
$$$$