Mrv1652306031606372D          

 16 17  0  0  1  0            999 V2000
   -0.6879    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.0585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569   -0.7665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3415    0.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.8827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    0.8432    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    1.3530    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043135

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C(=O)O[C@]([H])([C@]1([H])C2(C)C)C(Br)(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br3O2/c1-7(2)3-4(7)6(12)13-5(3)8(9,10)11/h3-5H,1-2H3/t3-,4+,5-/m1/s1

> <INCHI_KEY>
ASKVAQUVJBPTBK-MROZADKFSA-N

> <FORMULA>
C8H9Br3O2

> <MOLECULAR_WEIGHT>
376.87

> <EXACT_MASS>
373.815269

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40887606983144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
2.8223236529999998

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.098483680550938

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.02490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1R,4R,5S)-6,6-dimethyl-4-(tribromomethyl)-3-oxabicyclo[3.1.0]hexan-2-one

> <CAS>
87305-03-1

$$$$