Mrv0541 05061308512D          

 18 21  0  0  0  0            999 V2000
    1.9507    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.4237    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
    2.4557   -0.2995    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
    2.7230   -0.4076    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
    3.8251    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.2832    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
    0.5265    0.4408    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
    3.3761   -0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029895

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC=C3COC4OCC2(CCC1=O)C34

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3

> <INCHI_KEY>
WLRHPKXUDFBEPM-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.529096686088977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-en-4-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.9797155663333326

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688296769138482

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036873773803386

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
67.7082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-en-4-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Marasmen-3-one

> <CAS>
124894-87-7

$$$$