Mrv0541 02241207502D          

 20 23  0  0  0  0            999 V2000
   -2.2680   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027539

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2C3OC4=CC(O)=CC=C4C3COC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3

> <INCHI_KEY>
YHZDBBUEVZEOIY-UHFFFAOYSA-N

> <FORMULA>
C16H14O4

> <MOLECULAR_WEIGHT>
270.28

> <EXACT_MASS>
270.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.203936551795586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaen-14-ol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.509223396333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552922928343405

> <JCHEM_PKA_STRONGEST_BASIC>
-4.393302453318117

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
73.06110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomedicarpin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isomedicarpin

> <CAS>
74560-05-7

$$$$