Mrv0541 02241218302D          

 16 17  0  0  0  0            999 V2000
   -1.7859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026904

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)\C=C\C1C2(C)COC1(C)CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+

> <INCHI_KEY>
LYMNQFZEIGCRGT-SNAWJCMRSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.056258241751085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2672759016666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.862597729677905

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.314528191791776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.111780303212414

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
61.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Annuionone B

> <CAS>
211183-73-2

$$$$