Mrv0541 05061308422D          

 21 23  0  0  0  0            999 V2000
    2.9046    4.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    4.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    3.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029639

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3

> <INCHI_KEY>
YARAJYKHRCCDLG-UHFFFAOYSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.3859

> <EXACT_MASS>
294.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16241056270249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-yl acetate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.317423118333332

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11312517597911

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
79.1392

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phytuberin

> <CAS>
37209-50-0

$$$$