[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(3-methylphenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 183150
• Molecular Formular: C21H26O10
• Molecular Mass: 438.42514
• Monoisotopic Mass: 438.15259703
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc(ccc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cccc(c2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O10/c1-11-7-6-8-16(9-11)30-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(31-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: TVVBZWZUAIZRAV-YMQHIKHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(3-methylphenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(3-methylphenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239060
• PubChem CID: 14370109

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6795354
• LogD (pH = 7.4): 1.6795354
• Log P: 1.6795354
• Molar Refractivity: 101.8305 cm^3
• Polarizability: 41.78461 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds