Mrv0541 02241208292D          

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   -2.4959   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028839

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
KTPRFNBCDRCCJW-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693901449135446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.6514596873333334

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070268965277481

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192820090324267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547181327

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

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

> <CAS>
219583-09-2

> <SYNONYMS>
Foeniculoside V; Foeniculoside VI

$$$$