Mrv0541 05061306132D          

 18 20  0  0  0  0            999 V2000
    2.1276   -0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026724

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C=C2C(COC2=O)C(O)C2CC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3

> <INCHI_KEY>
WAZRIBIDVKNFFE-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.00791147610443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.172969734333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.522223154009978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0077795924360355

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.19290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6,6,8-trimethyl-3H,3aH,4H,4aH,5H,7H,7aH,8H-azuleno[5,6-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Blennin A

> <CAS>
62860-40-6

$$$$