Mrv0541 05061310152D          

 19 20  0  0  0  0            999 V2000
   -4.6310    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031535

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11(9-16)7-13(17)8-15(2)5-3-14(19-15)12-4-6-18-10-12/h4,6,10-11,14,16H,3,5,7-9H2,1-2H3

> <INCHI_KEY>
LKVKWNDXOWODLO-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.952204318627995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.9131966366666662

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.381705128434753

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.463213023478843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.595783000442263

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
71.62140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ipomeamaronol

> <CAS>
26767-96-4

$$$$