4-(3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-5,7,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 199245
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(C2Oc3c(C2O)cccc3)c2c(oc(=O)c1)c(c(cc2C)C)C
• Canonical SMILES: O=c1cc(C2Oc3c(C2O)cccc3)c2c(o1)c(C)c(cc2C)C
• InChI: InChI=1S/C20H18O4/c1-10-8-11(2)17-14(9-16(21)24-19(17)12(10)3)20-18(22)13-6-4-5-7-15(13)23-20/h4-9,18,20,22H,1-3H3
• InChIKey: LWUSYRIVKKUHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-5,7,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-5,7,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164255155
• PubChem CID: 3849929

CALCULATED PROPERTIES

• Acid pKa: 13.143965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8570583
• LogD (pH = 7.4): 3.8570576
• Log P: 3.8570583
• Molar Refractivity: 91.1761 cm^3
• Polarizability: 34.82653 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds