Mrv1533004171522302D
22 22 0 0 0 0 999 V2000
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 2.0625 0.0000 O 0 0 0 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
1.4289 0.8250 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
0.7145 -0.4125 0.0000 C 0 0 0 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
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 2 0 0 0 0
11 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0012597
> <DATABASE_NAME>
MIME
> <SMILES>
CC(CO)CCCC(C)(O)C1=CC=C(COC(C)=O)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-12(10-18)5-4-8-17(3,21)15-7-6-14(9-16(15)20)11-22-13(2)19/h6-7,9,12,18,20-21H,4-5,8,10-11H2,1-3H3
> <INCHI_KEY>
QIMUAEOFGNMNCW-UHFFFAOYSA-N
> <FORMULA>
C17H26O5
> <MOLECULAR_WEIGHT>
310.39
> <EXACT_MASS>
310.178023937
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.51061867625962
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxyphenyl]methyl acetate
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
2.0577806626666666
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.378040077169388
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.701244605975814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410234234874524
> <JCHEM_POLAR_SURFACE_AREA>
86.99
> <JCHEM_REFRACTIVITY>
84.6065
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxyphenyl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$