Mrv1652306031608402D          

 20 20  0  0  0  0            999 V2000
   -0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044905

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CP1(=O)C(O)C(O)P(=O)(CC(C)C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6P2/c1-7(2)5-19(17)9(13)11(15)20(18,6-8(3)4)12(16)10(19)14/h7-16H,5-6H2,1-4H3

> <INCHI_KEY>
YLYUAJJICVNRHL-UHFFFAOYSA-N

> <FORMULA>
C12H26O6P2

> <MOLECULAR_WEIGHT>
328.282

> <EXACT_MASS>
328.120462553

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.522072691160446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrahydroxy-1,4-bis(2-methylpropyl)-1lambda5,4lambda5-diphosphinane-1,4-dione

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.000305278666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538186291271117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.938140471940544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.874716317366354

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
76.28199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrahydroxy-1,4-bis(2-methylpropyl)-1lambda5,4lambda5-diphosphinane-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-diisobutyl-2,3,5,6-tetrahydroxy-1,4-dioxo-1,4-diphosphorinane

> <CAS>
124788-09-6

$$$$