Mrv0541 05061308412D          

 19 21  0  0  0  0            999 V2000
    2.6763   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    2.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029627

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(C)(O)C3(O)CC=C(C)C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3

> <INCHI_KEY>
VBQMPXNFLQSHMH-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5442658109126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6a-dihydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.8683161206666672

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71400936503122

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.181413324582387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3022050719309686

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.49739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6a-dihydroxy-3,6,9-trimethyl-3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arlatin

> <CAS>
93552-69-3

$$$$