Mrv0541 02241208532D          

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    1.4388    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027287

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
ZAYDZFSAMSYTBB-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.646513942058164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.9152754523333326

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189425677199953

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209204613673037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.90445059485476

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.16279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 2-O-b-D-glucoside

> <CAS>
219583-17-2

> <SYNONYMS>
Foeniculoside IX

$$$$