Mrv1652305152102102D
24 25 0 0 1 0 999 V2000
4.7532 0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 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
5.0013 -2.0625 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 2 2 0 0 0 0
12 3 1 0 0 0 0
13 6 2 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
15 12 1 1 0 0 0
16 13 1 0 0 0 0
17 16 1 1 0 0 0
18 4 1 1 0 0 0
18 5 1 6 0 0 0
18 11 1 0 0 0 0
18 17 1 0 0 0 0
19 14 1 0 0 0 0
16 20 1 6 0 0 0
21 15 1 0 0 0 0
21 17 1 0 0 0 0
15 22 1 6 0 0 0
16 23 1 6 0 0 0
17 24 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006734
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(C1=CC=C(O)C=C1)[C@@]1([H])O[C@@]([H])(CC[C@@]1(C)C=C)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-5-18(4)11-10-15(12(2)3)21-17(18)16(20)13-6-8-14(19)9-7-13/h5-9,15-17,19-20H,1-2,10-11H2,3-4H3/t15-,16-,17+,18+/m0/s1
> <INCHI_KEY>
VLFQGDGCZKMBDA-WNRNVDISSA-N
> <FORMULA>
C18H24O3
> <MOLECULAR_WEIGHT>
288.387
> <EXACT_MASS>
288.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
32.4649317410332
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(S)-[(2S,3S,6S)-3-ethenyl-3-methyl-6-(prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl]phenol
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
3.743188010333333
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.596213904907462
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47044472458197
> <JCHEM_PKA_STRONGEST_BASIC>
-3.470783199870385
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
84.01039999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(S)-[(2S,3S,6S)-3-ethenyl-3-methyl-6-(prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl]phenol
> <JCHEM_VEBER_RULE>
0
$$$$