Mrv0541 02241212172D          

 20 20  0  0  0  0            999 V2000
   -4.5836    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5836    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.8246    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
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023995

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m1/s1

> <INCHI_KEY>
JLNMEHQAHDSEEE-YSAUQHOWSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.44732641845722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E,7E)-8-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-6-methylocta-3,5,7-trien-2-one

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.186697761666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.72671706614393

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0896573487155785

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.4108

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E)-8-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-6-methylocta-3,5,7-trien-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Apo-13-zeaxanthinone

> <CAS>
336105-81-8

$$$$