Mrv0541 02241218152D          

 17 19  0  0  0  0            999 V2000
   -1.4163    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.1528    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  8  1  0  0  0  0
  2 16  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
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030225

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2OC3(CO)CCCC3(C)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-11-5-8-13(2)12(9-11)17-15(10-16)7-4-6-14(13,15)3/h9,12,16H,4-8,10H2,1-3H3

> <INCHI_KEY>
JFZZTCKYMWJCGK-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.284359556509933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-6-yl}methanol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.6826197300000003

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.347724369950885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0841053605834823

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
68.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-6-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Apotrichothecene

$$$$