(3aR,4R,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl butanoate

• ChemBase ID: 163151
• Molecular Formular: C16H26O7
• Molecular Mass: 330.37344
• Monoisotopic Mass: 330.16785317
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OC(=O)CCC)OC(O2)(C)C)C1OC(OC1)(C)C
• Canonical SMILES: CCCC(=O)O[C@H]1O[C@@H](C2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C16H26O7/c1-6-7-10(17)19-14-13-12(22-16(4,5)23-13)11(20-14)9-8-18-15(2,3)21-9/h9,11-14H,6-8H2,1-5H3/t9?,11-,12?,13-,14+/m1/s1
• InChIKey: INMKUQZPEKWDFA-ZDWBDGIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl butanoate
• IUPAC Traditional name: (3aR,4R,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl butanoate
• Synonyms: O-n-Butanoyl-2,3,5,6-O-diisopropylidene-α-D-mannofuranoside

Database IDs

• CAS Number: 177562-07-1
• PubChem SID: 162257286
• PubChem CID: 57347654

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0585399
• LogD (pH = 7.4): 2.0585399
• Log P: 2.0585399
• Molar Refractivity: 78.7168 cm^3
• Polarizability: 32.377747 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane
• Apperance: Pale Yellow Oil