dodecasodium (1S,2S,3R,4R,5s,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate

• ChemBase ID: 287455
• Molecular Formular: C6H6Na12O24P6
• Molecular Mass: 923.817246
• Monoisotopic Mass: 923.64470222
• SMILES: O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H18O24P6.12Na/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;;;;;;/q;12*+1/p-12/t1-,2-,3-,4+,5-,6+
• InChIKey: KETSPIPODMGOEJ-GZGMCLIASA-B

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecasodium (1S,2S,3R,4R,5s,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
• IUPAC Traditional name: dodecasodium (1S,2S,3R,4R,5s,6S)-2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
• Synonyms: Sodium phytate

Database IDs

• CAS Number: 14306-25-3
• MDL Number: MFCD00082310
• PubChem SID: 180672986
• PubChem CID: 66391

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 0
• LogD (pH = 5.5): -14.68515
• LogD (pH = 7.4): -20.04918
• Log P: -4.523406
• Molar Refractivity: 87.552 cm^3
• Polarizability: 41.76606 Å^3
• Polar Surface Area: 434.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%