{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate

• ChemBase ID: 109927
• Molecular Formular: C12H18CaO14
• Molecular Mass: 426.34092
• Monoisotopic Mass: 426.03224624
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(=O)O[Ca]OC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H](C(=O)C(=O)O[Ca]OC(=O)C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O
• InChI: InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-4,7-10H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+;/m11./s1
• InChIKey: NNLOHLDVJGPUFR-JQTJLMCZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• IUPAC Traditional name: {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl]oxy}calcio (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
• Synonyms: 2-KETOGLUCONIC ACID CALCIUM SALT

Database IDs

• CAS Number: 28098-92-2
• PubChem SID: 162096409
• PubChem CID: 25113463

CALCULATED PROPERTIES

• Acid pKa: 8.474023
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -3.7630606
• LogD (pH = 7.4): -3.7984426
• Log P: -3.7626
• Molar Refractivity: 73.4538 cm^3
• Polarizability: 33.097187 Å^3
• Polar Surface Area: 248.58 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213047

MP Biomedicals Rare Chemical collection