Mrv0541 01101310082D          

 17 18  0  0  0  0            999 V2000
   -3.6536    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9391   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.5405    0.0000 C   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
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030427

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1CCC=C(C)CC2=C(CC1=O)C(C)=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5-/t11-/m0/s1

> <INCHI_KEY>
ZLESWHXADLWJPV-VQNWOSHQSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23179778521162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-3,6,10-trimethyl-4H,5H,6H,7H,8H,11H-cyclodeca[b]furan-5-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.8667434233333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.677329884524571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.653214918883815

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
70.1448

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3,6,10-trimethyl-4H,6H,7H,8H,11H-cyclodeca[b]furan-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Furanogermenone

> <CAS>
81678-18-4

$$$$