(2R,3S)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate

• ChemBase ID: 304254
• Molecular Formular: C25H24O11
• Molecular Mass: 500.45146
• Monoisotopic Mass: 500.13186159
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)OC(=O)C)c1cc(c(cc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@H](Cc2c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1
• InChIKey: BKYWAYNSDFXIPL-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate
• IUPAC Traditional name: (2R,3S)-3,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-5-yl acetate
• Synonyms: NPD; Catechin pentaacetate

Database IDs

• CAS Number: 16198-01-9

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8795376
• LogD (pH = 7.4): 1.8795376
• Log P: 1.8795376
• Molar Refractivity: 119.7572 cm^3
• Polarizability: 47.740643 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder