Mrv0541 02241216452D          

 19 21  0  0  0  0            999 V2000
    0.9221   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    0.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    2.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -0.7067    0.0000 O   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
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032273

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC2(OC1O)OC1C(=O)C=C(C)C2(O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O5/c1-7-6-13(19-11(7)16)14(17)8(2)5-9(15)10(18-13)12(14,3)4/h5,7,10-11,16-17H,6H2,1-4H3

> <INCHI_KEY>
NKEIHMMKFOXWAO-UHFFFAOYSA-N

> <FORMULA>
C14H20O5

> <MOLECULAR_WEIGHT>
268.3056

> <EXACT_MASS>
268.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.555742414939495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5'-dihydroxy-4,4',8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2'-oxolan]-3-en-2-one

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
1.4984571329999996

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.376880907660592

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.766169251690608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0615141186759685

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
67.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5'-dihydroxy-4,4',8,8-tetramethyl-7-oxaspiro[bicyclo[3.2.1]octane-6,2'-oxolan]-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kamahine C

> <CAS>
144841-11-2

> <SYNONYMS>
Kamahine A; Kamahine B

$$$$