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

• ChemBase ID: 189394
• Molecular Formular: C21H26O11
• Molecular Mass: 454.42454
• Monoisotopic Mass: 454.14751165
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1ccc(cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-8-6-15(26-5)7-9-16/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
• InChIKey: RPHXBVOPPUTUES-XDWAVFMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245304
• PubChem CID: 13325756

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0084428
• LogD (pH = 7.4): 1.0084428
• Log P: 1.0084428
• Molar Refractivity: 103.2525 cm^3
• Polarizability: 42.591652 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds