Mrv0541 05061309502D          

 19 21  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
    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
   -0.0944    2.2250    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
   -0.1683    3.0467    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
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  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 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031035

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3

> <INCHI_KEY>
SEYJJRRZTHFAPX-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43063616921409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,9H-azuleno[5,6-c]furan-1-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.508155125

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.160894566119364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543540839262159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2068065702079753

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.4074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6,6,8-trimethyl-3H,4H,4aH,5H,7H,9H-azuleno[5,6-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Blennin B

> <CAS>
62824-37-7

$$$$