Mrv0541 02241215262D          

 18 20  0  0  0  0            999 V2000
   -1.1454    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023591

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=COC2=CC2=C1C(=O)OC(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3

> <INCHI_KEY>
FDLXWTAXBWPMFB-UHFFFAOYSA-N

> <FORMULA>
C13H12O5

> <MOLECULAR_WEIGHT>
248.2314

> <EXACT_MASS>
248.068473494

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.21568335810393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-10-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.3156422989999998

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98773990086886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.090281109883261

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
62.3235

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Coriandrone E

> <CAS>
177795-34-5

$$$$