Mrv0541 05061310492D          

 23 24  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    3.3000    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032392

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3

> <INCHI_KEY>
QWBJNLICFDXNJB-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.201441548840855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.7349794663333324

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090423992208

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210562308526272

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9711270673913917

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
81.4108

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2R,4R)-p-Menth-8-ene-2,10-diol 2-glucoside

> <CAS>
402593-53-7

$$$$