Mrv0541 02241215522D          

 19 20  0  0  0  0            999 V2000
    0.2082   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    1.5735    0.0000 O   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
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030587

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-

> <INCHI_KEY>
KNEQPJSDSYNUHP-VURMDHGXSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99907218566647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dihydroxy-6-methyl-3,10-dimethylidene-2H,3H,3aH,4H,7H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.2981274499999995

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.611287240058747

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621896300104267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9654420275848334

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
71.9601

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-6-methyl-3,10-dimethylidene-3aH,4H,7H,8H,9H,11H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tatridin B

> <CAS>
41653-76-3

$$$$