Mrv0541 02241221342D          

 20 22  0  0  0  0            999 V2000
    1.8290    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025508

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C(OC(=O)C2=C)C(C)(O)C11CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3

> <INCHI_KEY>
IRPFOXRBPHCCTG-UHFFFAOYSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.619150383689117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-6,8-dimethyl-3-methylidene-octahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.6513133303333334

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.886564644435737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7232166245238085

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
69.2694

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-6,8-dimethyl-3-methylidene-tetrahydro-3aH-spiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Psilostachyin

$$$$