Mrv0541 05061312192D          

 20 22  0  0  0  0            999 V2000
    5.9127    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    3.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034145

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3

> <INCHI_KEY>
LBKCMFUBEOROEX-UHFFFAOYSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95410024878195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0²,⁶]pentadecane-4,9-dione

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.5183318486666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.018537461733427

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.464487503718328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9078331018505184

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
69.7347

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0²,⁶]pentadecane-4,9-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vulgarolide

> <CAS>
120674-40-0

$$$$