N-[4-(furan-2-yl)butan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 218838
• Molecular Formular: C27H33NO6
• Molecular Mass: 467.55402
• Monoisotopic Mass: 467.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(CCc1occc1)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC(CCc1ccco1)C)c(=O)o2
• InChI: InChI=1S/C27H33NO6/c1-16(8-9-18-7-6-14-32-18)28-23(29)11-10-19-17(2)24-22(31-5)15-21-20(25(24)33-26(19)30)12-13-27(3,4)34-21/h6-7,14-16H,8-13H2,1-5H3,(H,28,29)
• InChIKey: JPXYRHZCKRWIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274748
• PubChem CID: 16408784

CALCULATED PROPERTIES

• Acid pKa: 14.839941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1088157
• LogD (pH = 7.4): 4.108817
• Log P: 4.108817
• Molar Refractivity: 128.6003 cm^3
• Polarizability: 49.71095 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds