Mrv0541 05061312452D          

 24 26  0  0  0  0            999 V2000
   -1.8081    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    1.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.6036    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034643

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-14(2)16(5-4-15(3,24-14)9(18)6-16)23-13-12(21)11(20)10(19)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3

> <INCHI_KEY>
IQQCVQGVRVNZLT-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12293926701322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.6514596873333334

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13003139822236

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201288924527029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836866824664

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Foeniculoside VII

> <CAS>
174285-77-9

$$$$