Mrv0541 02241210172D          

 23 25  0  0  0  0            999 V2000
    1.0215    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    0.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027460

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC(C)(CC2OC2OC(CO)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-15(2)7-4-16(3,14(15)21)5-8(7)22-13-12(20)11(19)10(18)9(6-17)23-13/h7-13,17-20H,4-6H2,1-3H3

> <INCHI_KEY>
WZIIAEDQDFVGCF-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09229268342895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.014680488666666346

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090023933111

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561278452843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428036153

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.5496

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,4R,5S)-5-Hydroxyfenchone glucoside

> <CAS>
155960-75-1

$$$$