Mrv0541 05061309172D          

 26 28  0  0  0  0            999 V2000
    4.5998   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8552   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -0.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030352

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C(=O)OC1CC2(C)OC2CC(O)\C(C)=C/C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-

> <INCHI_KEY>
DZTWAOVNNLDWNH-QZTBCQRESA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3612117426274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.406761494000001

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.528233765096555

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.216148242525895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006825452782963

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
95.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliangin

> <CAS>
13323-48-3

$$$$