Mrv0541 05061308112D          

 28 30  0  0  0  0            999 V2000
    4.7432    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    7.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    6.8635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028944

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C=C\C(=O)OC1CCC(C)C2(C)CC3(C(OC(C)=O)C12)C(=C)COC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+

> <INCHI_KEY>
LWHLMCCRIWZBQO-CMDGGOBGSA-N

> <FORMULA>
C21H28O6S

> <MOLECULAR_WEIGHT>
408.508

> <EXACT_MASS>
408.160659318

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.378249333653535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9630240479999994

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.513341891013879

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
105.28519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1H-spiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulfanyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bakkenolide D

> <CAS>
18456-03-6

$$$$