Mrv1652306031606322D          

 16 17  0  0  0  0            999 V2000
    4.5695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043037

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1CCC2(CC1)OCC(CCl)O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3

> <INCHI_KEY>
KIXLXDKXQXRUSB-UHFFFAOYSA-N

> <FORMULA>
C13H23ClO2

> <MOLECULAR_WEIGHT>
246.78

> <EXACT_MASS>
246.1386577

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.89277180533925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-tert-butyl-2-(chloromethyl)-1,4-dioxaspiro[4.5]decane

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.7912454450000004

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066617787149696

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-tert-butyl-2-(chloromethyl)-1,4-dioxaspiro[4.5]decane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-

> <CAS>
118135-28-7

$$$$