(5R,6R)-5,6-dihydroxy-1,3-dioxa-2-calcacycloheptane-4,7-dione

• ChemBase ID: 153844
• Molecular Formular: C4H4CaO6
• Molecular Mass: 188.14896
• Monoisotopic Mass: 187.96337883
• SMILES: [C@H]1([C@H](C(=O)O[Ca]OC1=O)O)O
• Canonical SMILES: O[C@H]1C(=O)O[Ca]OC(=O)[C@@H]1O
• InChI: InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1
• InChIKey: GUPPESBEIQALOS-ZVGUSBNCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6R)-5,6-dihydroxy-1,3-dioxa-2-calcacycloheptane-4,7-dione
• IUPAC Traditional name: (5R,6R)-5,6-dihydroxy-1,3-dioxa-2-calcacycloheptane-4,7-dione
• Synonyms: (+)-Calcium L-tartrate hydrate; (+)-Calcium L-tartrate 水合物

Database IDs

• CAS Number: 3164-34-9(anhydrous)
• EC Number: 221-621-5
• PubChem SID: 162247983
• PubChem CID: 45052389

CALCULATED PROPERTIES

• Acid pKa: 11.23973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1124008
• LogD (pH = 7.4): -2.1124628
• Log P: -2.1124
• Molar Refractivity: 24.3582 cm^3
• Polarizability: 13.36683 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C4H4O6Ca · xH2O