3D structure for 3,7-dimethyloct-1-en-3,6,7-triol

3,7-dimethyloct-1-en-3,6,7-triol
  Mrv2104 06072104182D          
  Mrv0541 01231310582D          
 13 12  0  0  0  0            999 V2000
   -2.3277    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.7696    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000022

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

> <INCHI_KEY>
CNYFGLAROLNGDG-UHFFFAOYNA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.938059036761813e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34576591918583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.5542

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3,7-dimethyloct-1-en-3,6,7-triol

Structure for 3,7-dimethyloct-1-en-3,6,7-triol