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

• ChemBase ID: 157586
• Molecular Formular: C12H10Ca3O16
• Molecular Mass: 530.4322
• Monoisotopic Mass: 529.88465718
• 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
• 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
• InChI: InChI=1S/2C6H8O8.3Ca/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);;;/q;;3*+2/p-6/t2*3-,6+;;;/m11.../s1
• InChIKey: RVEPHTVUPANNSH-IFDHGPESSA-H

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921226-01-9
• PubChem SID: 162251723
• PubChem CID: 71312548

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

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard
• Impurities: ≤15% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H10Ca3O16