Mrv0541 02241214462D          

 28 32  0  0  0  0            999 V2000
   -2.2772   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023642

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-

> <INCHI_KEY>
DZMFTLLDUYBHLI-JAIQZWGSSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.899678593901825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.968577054000001

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.691457928585957

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
109.63289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Angeolide

> <CAS>
81957-73-5

> <SYNONYMS>
Tokinolide B

$$$$