Mrv0541 02241215112D          

 19 20  0  0  0  0            999 V2000
   -1.8170   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026797

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=O)C2(CC1=O)OC(CC2C=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-5-10-7-13(14(3,4)18)19-15(10)8-11(16)9(2)6-12(15)17/h5-6,10,13,18H,1,7-8H2,2-4H3

> <INCHI_KEY>
MATQAMIEUDKYBO-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.171474239373243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.0441893616666675

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.239447199636405

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.26643065566726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0948634970024917

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
72.04719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliespirone A

> <CAS>
202533-71-9

$$$$