Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Inositol phosphates

Organic compounds

Organooxygen compounds

Alcohols and polyols

Cyclic alcohols and derivatives

Calculated Property

kind Value Source
logP -0.45 ALOGPS
logS -1.6 ALOGPS
Water Solubility 1.15e+01 g/l ALOGPS
logP -4.3 ChemAxon
IUPAC Name {[(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name [(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid ChemAxon
Molecular Weight 500.0755 ChemAxon
Monoisotopic Weight 499.928709756 ChemAxon
SMILES O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O ChemAxon
Molecular Formula C6H16O18P4 ChemAxon
InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6+ ChemAxon
Polar Surface Area (PSA) 307.5 ChemAxon
Refractivity 79.27 ChemAxon
Polarizability 34.16 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 14 ChemAxon
H Bond Donor Count 10 ChemAxon
pKa (strongest acidic) 0.35 ChemAxon
Physiological Charge -8 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon