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

• ChemBase ID: 191609
• Molecular Formular: C28H30O12
• Molecular Mass: 558.5306
• Monoisotopic Mass: 558.1737264
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)Cc2ccccc2)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@@H](Oc2ccc(c(c2)O)C(=O)Cc2ccccc2)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H30O12/c1-15(29)35-14-24-25(36-16(2)30)26(37-17(3)31)27(38-18(4)32)28(40-24)39-20-10-11-21(23(34)13-20)22(33)12-19-8-6-5-7-9-19/h5-11,13,24-28,34H,12,14H2,1-4H3/t24?,25-,26?,27?,28-/m1/s1
• InChIKey: NNWAGEQDNUVUNB-HQXNIROVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247519
• PubChem CID: 25075946

CALCULATED PROPERTIES

• Acid pKa: 9.971517
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.9045215
• LogD (pH = 7.4): 2.9033818
• Log P: 2.904536
• Molar Refractivity: 133.8949 cm^3
• Polarizability: 53.94409 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds