Mrv0541 05061308042D          

 23 25  0  0  0  0            999 V2000
    1.8383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0655   -1.7586    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
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028783

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)OC2(C)CCC1C(C2)OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
WPVRGZPCRCFTNS-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76328783632807

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.8403718453333338

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200088919031753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210558433495986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428643836

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
79.8013

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,3S,4S)-1,8-Epoxy-p-menthan-3-ol glucoside

> <CAS>
155836-27-4

$$$$