Mrv0541 02241215332D          

 18 20  0  0  0  0            999 V2000
   -1.2595    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.7777    0.0000 O   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 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029771

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C=C1O)C1(C)CCC(O)(O2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-7-12-10(8-11(9)16)14(4)5-6-15(17,18-12)13(14,2)3/h7-8,16-17H,5-6H2,1-4H3

> <INCHI_KEY>
KANVQRLDTGOSBL-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.475076506958278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene-4,9-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.452345026333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.570636804032754

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.190204653201718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3216990441763015

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
69.46459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-triene-4,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enokipodin A

> <CAS>
306951-07-5

$$$$