hydrate {[(2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetyl]oxy}calcio (2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetate

• ChemBase ID: 153652
• Molecular Formular: C12H12Ca3O17
• Molecular Mass: 548.44748
• Monoisotopic Mass: 547.89522186
• SMILES: C1C(=O)O[Ca]OC(=O)[C@@]1([C@@H](C(=O)O[Ca]OC(=O)[C@H](C1(CC(=O)O[Ca]OC1=O)O)O)O)O.O
• Canonical SMILES: O[C@@H](C1(O)CC(=O)O[Ca]OC1=O)C(=O)O[Ca]OC(=O)[C@H]([C@]1(O)CC(=O)O[Ca]OC1=O)O.O
• InChI: InChI=1S/2C6H8O8.3Ca.H2O/c2*7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;;/h2*3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;;1H2/q;;3*+2;/p-6/t2*3-,6-;;;;/m11..../s1
• InChIKey: HYPDQIPCKBISQH-WZMLWYMVSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetyl]oxy}calcio (2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetate
• IUPAC Traditional name: hydrate {[(2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetyl]oxy}calcio (2S)-2-hydroxy-2-[(5R)-5-hydroxy-4,7-dioxo-1,3-dioxa-2-calcacycloheptan-5-yl]acetate
• Synonyms: (-)-threo-Hydroxycitric acid calcium salt hydrate; (-)-Calcium threo-hydroxycitrate tribasic hydrate

Database IDs

• MDL Number: MFCD01863078
• PubChem SID: 24879212; 162247791
• PubChem CID: 16217110

CALCULATED PROPERTIES

• Acid pKa: 10.536439
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -3.2360039
• LogD (pH = 7.4): -3.236317
• Log P: -5.336
• Molar Refractivity: 68.3586 cm^3
• Polarizability: 37.938755 Å^3
• Polar Surface Area: 238.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~19.5% Ca basis
• Impurities: ~1% insoluble matter in diluted acid
• Empirical Formula (Hill Notation): C12H10Ca3O16 · xH2O