Mrv0541 05061310312D          

 20 23  0  0  0  0            999 V2000
    2.9358    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    3.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031902

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O

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

> <INCHI_KEY>
BWSYOMVQMMVGIN-UHFFFAOYSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78867476333723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.8432682520000002

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.164081380808767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.971232607511254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510994822499155

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
69.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide

> <CAS>
366494-94-2

$$$$