Mrv0541 05061308512D          

 20 23  0  0  0  0            999 V2000
    1.8248    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 13  2  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029904

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CC(=O)C23C4C(OCC4=CCC12)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3

> <INCHI_KEY>
GXDBSAJFXBTPQJ-UHFFFAOYSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.48852507392875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-ene-2,14-dione

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8800432673333327

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.555729754131278

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48070919869885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00762726172833

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
69.0301

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-ene-2,14-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Marasmone

> <CAS>
122458-04-2

$$$$