{[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetyl]oxy}calcio (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate

• ChemBase ID: 147902
• Molecular Formular: C14H22CaO10
• Molecular Mass: 390.39648
• Monoisotopic Mass: 390.08388788
• SMILES: CC1(OC[C@@H](O1)[C@@H](C(=O)O[Ca]OC(=O)[C@H]([C@H]1COC(O1)(C)C)O)O)C
• Canonical SMILES: O[C@@H]([C@H]1COC(O1)(C)C)C(=O)O[Ca]OC(=O)[C@H]([C@H]1COC(O1)(C)C)O
• InChI: InChI=1S/2C7H12O5.Ca/c2*1-7(2)11-3-4(12-7)5(8)6(9)10;/h2*4-5,8H,3H2,1-2H3,(H,9,10);/q;;+2/p-2/t2*4-,5+;/m11./s1
• InChIKey: NOUVZISPTGHJFE-ASZNEFJQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetyl]oxy}calcio (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
• IUPAC Traditional name: {[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetyl]oxy}calcio (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
• Synonyms: 3,4-O-Isopropylidene-L-threonic acid calcium salt; 3,4-O-异亚丙基-L-苏糖酸 钙盐

Database IDs

• CAS Number: 98733-24-5
• MDL Number: MFCD00134526
• Beilstein Number: 5670587
• PubChem SID: 162242083; 24863759
• PubChem CID: 13388528

CALCULATED PROPERTIES

• Acid pKa: 11.409982
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.80440056
• LogD (pH = 7.4): -0.8044424
• Log P: -0.8044
• Molar Refractivity: 75.2508 cm^3
• Polarizability: 33.704964 Å^3
• Polar Surface Area: 129.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Optical Rotation: [α]20/D +24°, c = 1 in H2O

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H22CaO10

DETAILS

Sigma Aldrich - 380652

Packaging
1, 5 g in glass bottle