Mrv1572004221603002D          

 23 24  0  0  1  0            999 V2000
   -1.7224    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.4924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  1  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  1  1  0  0  0  0
  2 13  1  1  0  0  0
  3 14  1  6  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
  4 20  1  1  0  0  0
  5 21  1  6  0  0  0
  6 22  1  6  0  0  0
  7 23  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016230

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])O[C@]2([H])O[C@@]([H])(O[C@]2([H])[C@@]1([H])O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
OJYGBLRPYBAHRT-IPQSZEQASA-N

> <FORMULA>
C8H11Cl3O6

> <MOLECULAR_WEIGHT>
309.52

> <EXACT_MASS>
307.9621212

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.581847881069358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.08322294033333318

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.567503636202556

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800185784325002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745070845122807

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
58.148900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chloralose

> <CAS>
15879-93-3

> <SYNONYMS>
(1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol; Alphachloralose

$$$$