Mrv0541 02241210352D          

 22 23  0  0  0  0            999 V2000
   -2.7605   -7.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -7.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -7.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -6.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1894   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -5.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7605   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -4.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -4.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0974   -3.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6171   -3.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3316   -3.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3316   -4.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0460   -4.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -3.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -4.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 17  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 13 20  1  6  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023481

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)[C@@H]1CC=C(C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
IPOIBBMZOXJYFV-RMPHEQRESA-N

> <FORMULA>
C16H26O6

> <MOLECULAR_WEIGHT>
314.374

> <EXACT_MASS>
314.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.295730897188854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.2181659390000004

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199908427149804

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2100962426362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684391609

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
80.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-trans-Carveol glucoside

> <CAS>
113349-30-7

$$$$