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编号: 153652
• 分子式: C12H12Ca3O17
• 平均质量: 548.44748
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: (-)-threo-Hydroxycitric acid calcium salt hydrate; (-)-Calcium threo-hydroxycitrate tribasic hydrate

登记号

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

理论计算性质

• Acid pKa: 10.536439
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -3.2360039
• LogD (pH = 7.4): -3.236317
• Log P: -5.336
• 摩尔折射率: 68.3586 cm^3
• 极化性: 37.938755 Å^3
• 极化表面积: 238.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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