Mrv0541 02241210212D          

 24 25  0  0  0  0            999 V2000
    1.3797    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    3.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -3.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 20  1  0  0  0  0
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 16 21  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033193

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3

> <INCHI_KEY>
RPCUMNYZTIHHPA-UHFFFAOYSA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.4046

> <EXACT_MASS>
350.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62034723451606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.659023218666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100446393431397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197249329718503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836721787783

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
83.1458

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside

> <CAS>
378254-09-2

$$$$