[(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-ethoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

• ChemBase ID: 136778
• Molecular Formular: C16H24O10
• Molecular Mass: 376.35576
• Monoisotopic Mass: 376.13694697
• SMILES: CCOC1(O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)COC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CCOC1(C)O[C@@H]2[C@H](O1)O[C@@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C16H24O10/c1-6-21-16(5)25-14-13(23-10(4)19)12(22-9(3)18)11(7-20-8(2)17)24-15(14)26-16/h11-15H,6-7H2,1-5H3/t11-,12-,13+,14+,15+,16?/m1/s1
• InChIKey: ULBLUAFHNLHIND-RQPDNDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-ethoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• IUPAC Traditional name: [(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-ethoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• Synonyms: 1,2-O-(1-Ethoxyethylidene)-β-D-mannopyranose triacetate; 1,2-O-(1-乙氧基亚乙基)-β-D-吡喃甘露糖三乙酸酯

Database IDs

• CAS Number: 28140-37-6
• MDL Number: MFCD01863564
• PubChem SID: 24872916; 162231047
• PubChem CID: 10926901

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.778892
• LogD (pH = 7.4): 0.778892
• Log P: 0.778892
• Molar Refractivity: 81.7923 cm^3
• Polarizability: 34.146847 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)
• Optical Rotation: [α]20/D -14°, c = 0.2 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: 97%
• Empirical Formula (Hill Notation): C16H24O10