Mrv0541 02241211102D          

 18 20  0  0  0  0            999 V2000
   -1.4167    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.5356    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 17  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 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028600

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,11-12,16-17H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
LRGJZQCUGTZKGE-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.693501886602284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-ol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.2231071969999987

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20995083381305

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278578727529979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7380639600107344

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
70.22749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
3b-Hydroxyapotrichothecene

> <CAS>
104148-45-0

> <SYNONYMS>
Apotrichodiol

$$$$