Mrv0541 05061306552D          

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    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8140   -2.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027383

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3

> <INCHI_KEY>
NWZYTZHMCGWGOF-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79290153196186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.4973196463333338

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200040028439993

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210432489407475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554678814

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
79.6357

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside

> <CAS>
155836-26-3

> <SYNONYMS>
(1R,2S,4S)-1,8-Epoxy-p-menthan-2-ol glucoside; (1S,2R,4R)-1,8-Epoxy-p-menthan-2-ol glucoside; (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside

$$$$