Mrv0541 02241221162D          

 13 13  0  0  1  0            999 V2000
   10.4313   -9.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0223   -8.6575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2563   -9.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0214  -10.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381   -7.9406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2088   -8.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   -8.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6221  -10.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -7.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0380   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   -8.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6721   -7.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316  -10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  9 12  1  1  0  0  0
  7  9  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025910

> <DATABASE_NAME>
chemdb

> <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+

> <INCHI_KEY>
DSCFFEYYQKSRSV-GWJPIIGYSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.990246868718227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6r)-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>
sequoyitol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sequoyitol

> <CAS>
523-92-2

$$$$