Mrv1652303192001333D          

 13 13  0  0  0  0            999 V2000
    3.2655    0.2159    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.1603   -0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3532    1.0036    0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9678   -1.3499   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0824    1.2968    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3487   -0.9203   -0.9013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9650    0.1047    0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1726   -0.4535    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    0.8774    1.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.6044    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    2.0490   -1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -2.0366   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    0.5280   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000368

> <DATABASE_NAME>
CDB

> <SMILES>
CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6-,7-/m0/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-OUIVRQFQSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.03155397397756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000368

> <GENERIC_NAME>
Quebrachitol

$$$$