Mrv1652306031608442D          

 23 27  0  0  0  0            999 V2000
    7.2241    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044989

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC=C3C(CCC4=C3CCC3(C4)OCCO3)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3

> <INCHI_KEY>
XUOQKQRMICQUQC-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08926440189815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),2'(7')-dien-14'-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.0800617196666664

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.859174524352305

> <JCHEM_PKA_STRONGEST_BASIC>
-4.052758894846096

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
89.98869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),2'(7')-dien-14'-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethylene Deltenone

> <CAS>
5571-36-8

$$$$