Mrv0541 05061309112D          

 18 20  0  0  0  0            999 V2000
    1.0991   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030226

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2OC3(CO)CC(=O)CC3(C)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,12,16H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
JJBMWLFFOIHRLZ-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.390867048852712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-4-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.659309464666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.55098848813364

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.317058821095365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0915117713747575

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Ketoapotrichothecene

$$$$