Mrv0541 02241207482D          

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   -2.5004    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033273

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CO)C1CCC(C)(O)C(C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3

> <INCHI_KEY>
HKSOQIVAOUMKMF-UHFFFAOYSA-N

> <FORMULA>
C16H30O9

> <MOLECULAR_WEIGHT>
366.404

> <EXACT_MASS>
366.188982558

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57761553553694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(1,2-dihydroxypropan-2-yl)-2-hydroxy-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.7059331853333344

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.082556258349193

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194916308619913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554675248

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
84.68949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(1,2-dihydroxypropan-2-yl)-2-hydroxy-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol 2-glucoside

> <CAS>
402593-52-6

> <SYNONYMS>
(1S,2S,4R,8S)-p-Menthane-1,2,8,9-tetrol 2-glucoside

$$$$