Mrv0541 02241221562D          

 18 20  0  0  0  0            999 V2000
   -0.9615   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034713

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
ZOEXGOVAOFIZLY-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.171923601915502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.8762977079999992

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.063664985515121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7709529353356848

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
69.9877

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phytuberol

> <CAS>
56857-64-8

$$$$