[(3R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(4-fluorophenoxy)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase ID: 182695
• Molecular Formular: C28H29FO13
• Molecular Mass: 592.5204632
• Monoisotopic Mass: 592.15921921
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)COc2ccc(F)cc2)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)COc2ccc(cc2)F)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29FO13/c1-14(30)36-13-24-25(38-15(2)31)26(39-16(3)32)27(40-17(4)33)28(42-24)41-20-9-10-21(22(34)11-20)23(35)12-37-19-7-5-18(29)6-8-19/h5-11,24-28,34H,12-13H2,1-4H3/t24?,25-,26?,27?,28-/m1/s1
• InChIKey: FHAFYTMDIMBRQD-HQXNIROVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238605
• PubChem CID: 25088384

CALCULATED PROPERTIES

• Acid pKa: 9.881076
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.7297838
• LogD (pH = 7.4): 2.728381
• Log P: 2.7298017
• Molar Refractivity: 135.3515 cm^3
• Polarizability: 54.45792 Å^3
• Polar Surface Area: 170.19 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds