Mrv0541 02241210322D          

 24 25  0  0  0  0            999 V2000
    0.9296    1.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9296   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2846    0.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2846    1.2218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7550   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  1  0  0  0
  6 16  2  0  0  0  0
  4 17  1  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029200

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1

> <INCHI_KEY>
IVSKJBHOJBAMEK-PLZRYLHISA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67625264924098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.256359434000002

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.961613176460563

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889085081171821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.284529562188255

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
95.01049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4R,8aS)-8a-hydroxy-1-isopropyl-3a,6-dimethyl-3-oxo-2,4,7,8-tetrahydro-1H-azulen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Crispanone

> <CAS>
11053-21-7

$$$$