dihydrate {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 151714
• Molecular Formular: C14H30CaO18
• Molecular Mass: 526.4552
• Monoisotopic Mass: 526.1058051
• SMILES: C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O)O.O.O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O.O.O
• InChI: InChI=1S/2C7H14O8.Ca.2H2O/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-,6-;;;/m11.../s1
• InChIKey: JBMIEBJMNFOKBC-JRLDONDGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC Traditional name: dihydrate {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: α-D-Glucoheptonic acid calcium salt; Calcium α-D-heptagluconate hydrate; D-Glycero-D-glucoheptonic acid calcium salt; Calcium α-D-heptagluconate dihydrate; α-D-葡庚糖酸 钙盐; α-D-葡庚糖酸钙 水合物; D-Glycero-D-glucoheptonic acid 钙盐; α-D-葡庚糖酸钙 二水合物

Database IDs

• CAS Number: 10030-53-2; 17140-60-2
• EC Number: 241-203-6; 249-383-8
• MDL Number: MFCD00150972
• Beilstein Number: 6104529
• PubChem SID: 162245864; 24852696; 24852693
• PubChem CID: 16211538

CALCULATED PROPERTIES

• Acid pKa: 11.349359
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -8.8008
• LogD (pH = 7.4): -8.800849
• Log P: -8.8008
• Molar Refractivity: 86.6118 cm^3
• Polarizability: 39.16228 Å^3
• Polar Surface Area: 295.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +2±0.2°, c = 5% in H2O

Safety Information

• RTECS: MA7980000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (calc. based on dry substance)
• Loss on Drying: ~5% loss on drying; ≤8% loss on drying
• Empirical Formula (Hill Notation): C14H26CaO16 · 2H2O; C14H26CaO16 · xH2O

DETAILS

Sigma Aldrich - 21155

Packaging
250 g in poly bottle