Mrv1652306031607502D          

 18 18  0  0  0  0            999 V2000
    3.3240   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011158

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3

> <INCHI_KEY>
KVWLLOIEGKLBPA-UHFFFAOYSA-N

> <FORMULA>
C12H24O6

> <MOLECULAR_WEIGHT>
264.318

> <EXACT_MASS>
264.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.87012416144995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.085291303

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.603225359093772

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
63.801600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,4,5,7,8-Hexoxonane, 3,6,9-triethyl-3,6,9-trimethyl-

> <CAS>
24748-23-0

$$$$