methyl (2S)-2-hydroxy-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

• ChemBase ID: 173836
• Molecular Formular: C9H16O6
• Molecular Mass: 220.21974
• Monoisotopic Mass: 220.09468823
• SMILES: O1[C@@H]([C@H](OC1(C)C)[C@@H](C(=O)OC)O)CO
• Canonical SMILES: OC[C@H]1OC(O[C@@H]1[C@@H](C(=O)OC)O)(C)C
• InChI: InChI=1S/C9H16O6/c1-9(2)14-5(4-10)7(15-9)6(11)8(12)13-3/h5-7,10-11H,4H2,1-3H3/t5-,6+,7+/m1/s1
• InChIKey: GKSNEUMZNDKSTN-VQVTYTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-hydroxy-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
• IUPAC Traditional name: methyl (2S)-2-hydroxy-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
• Synonyms: 3,4-O-(1-Methylethylidene)-D-lyxonic Acid Methyl Ester; Methyl 3,4-O-Isopropylidene-D-lyxonate

Database IDs

• CAS Number: 359437-02-8
• PubChem SID: 164229746
• PubChem CID: 40628195

CALCULATED PROPERTIES

• Acid pKa: 11.648884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.931091
• LogD (pH = 7.4): -0.93111515
• Log P: -0.9310907
• Molar Refractivity: 49.2846 cm^3
• Polarizability: 20.165155 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil

Safety Information

• Storage Warning: Stable at RT

DETAILS

Toronto Research Chemicals - M314580

A sugar derived chrial building block.