3-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 217059
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C27H29NO7/c1-16-19(13-17-7-5-4-6-8-17)26(32)34-25-18-9-11-27(2,3)35-20(18)14-21(24(16)25)33-15-22(29)28-12-10-23(30)31/h4-8,14H,9-13,15H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: HSYYPKHCKMQPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({3-benzyl-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164272969
• PubChem CID: 16407194

CALCULATED PROPERTIES

• Acid pKa: 3.5019217
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5428295
• LogD (pH = 7.4): 0.15784584
• Log P: 3.5326564
• Molar Refractivity: 128.3652 cm^3
• Polarizability: 49.69342 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds