Mrv0541 02241215172D          

 18 20  0  0  0  0            999 V2000
   -1.7162    0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.6861    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 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030755

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(O)C2C1CC1C(O)CC2(C)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3

> <INCHI_KEY>
HMTVXYYWICMXMY-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.046943044055446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecane-3,12-diol

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.9497244466666661

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.107494136377657

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.501962828714984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8677407562273904

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
69.9273

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecane-3,12-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kessyl glycol

> <CAS>
6894-57-1

$$$$