Mrv0541 02241210412D          

 22 22  0  0  0  0            999 V2000
    2.8586    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023076

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-

> <INCHI_KEY>
RMMXLHZEVYNSJO-XFFZJAGNSA-N

> <FORMULA>
C16H28O6

> <MOLECULAR_WEIGHT>
316.3899

> <EXACT_MASS>
316.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80673944872637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7315476503333345

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20007539621729

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210523748540943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511357308

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
83.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Geranyl glucoside

> <CAS>
22850-13-1

> <SYNONYMS>
Neryl glucoside

$$$$