(2R)-3-phenyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propyl acetate

• ChemBase ID: 219169
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](Cc1ccccc1)COC(=O)C)C)c(co3)C)C
• Canonical SMILES: CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C27H27NO6/c1-15-10-22-25(26-24(15)16(2)13-33-26)17(3)21(27(31)34-22)12-23(30)28-20(14-32-18(4)29)11-19-8-6-5-7-9-19/h5-10,13,20H,11-12,14H2,1-4H3,(H,28,30)/t20-/m1/s1
• InChIKey: SBPSEDLZGKLDMV-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-phenyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propyl acetate
• IUPAC Traditional name: (2R)-3-phenyl-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propyl acetate

Database IDs

• PubChem SID: 164275079
• PubChem CID: 16409086

CALCULATED PROPERTIES

• Acid pKa: 14.590879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.029256
• LogD (pH = 7.4): 4.029256
• Log P: 4.029256
• Molar Refractivity: 126.5781 cm^3
• Polarizability: 49.902607 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds