Mrv0541 02241208272D          

 23 25  0  0  0  0            999 V2000
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    1.3392    0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0918   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027451

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1(CC2)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3

> <INCHI_KEY>
XFTUHHQPFOUYRF-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79430367500535

> <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-4-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.5037620743333341

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19987860670664

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210019172444271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083686643257

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
79.7253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,8-Epoxy-p-menthan-4-ol glucoside

> <CAS>
219546-79-9

$$$$