2,3-dimethyl (2R,3R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate

• ChemBase ID: 144692
• Molecular Formular: C12H20O8
• Molecular Mass: 292.2824
• Monoisotopic Mass: 292.1158176
• SMILES: C[C@@]1([C@](O[C@H]([C@@H](O1)C(=O)OC)C(=O)OC)(C)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@](C)(OC)[C@](O[C@H]1C(=O)OC)(C)OC
• InChI: InChI=1S/C12H20O8/c1-11(17-5)12(2,18-6)20-8(10(14)16-4)7(19-11)9(13)15-3/h7-8H,1-6H3/t7-,8-,11-,12-/m1/s1
• InChIKey: CIDSXIYWZMWIAF-GAJNKVMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl (2R,3R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl (2R,3R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
• Synonyms: Dimethyl (2R,3R,5R,6R)-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate; (2R,3R,5R,6R)-Dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylic acid dimethyl ester; (2R,3R,5R,6R)-二甲氧基-5,6-二甲基-1,4-二氧己环-2,3-二羧酸二甲酯

Database IDs

• CAS Number: 181586-74-3
• MDL Number: MFCD03427179
• PubChem SID: 24879594; 162238904
• PubChem CID: 10732364

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6316469
• LogD (pH = 7.4): 0.6316469
• Log P: 0.6316469
• Molar Refractivity: 64.8908 cm^3
• Polarizability: 26.66496 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)
• Optical Rotation: [α]20/D -139.0°, c = 1% in chloroform

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): C12H20O8

DETAILS

Sigma Aldrich - 556920

Packaging
25 g in glass bottle