Mrv0541 02241208202D          

 24 26  0  0  0  0            999 V2000
    1.9230   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6029   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0069   -0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027285

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)C(O)CC1CC2OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
YOOVLDBPAMVHGW-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61612417004066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.5722232533333327

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.130819578709051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201782095266024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547200236

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
80.9972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({7-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>
(1RS,2RS,4SR,6SR)-1,8-Epoxy-p-menthane-2,6-diol 6-O-b-D-glucoside

> <CAS>
219583-13-8

> <SYNONYMS>
Foeniculoside VIII

$$$$