4-hydroxy-7-methyl-9-(2-oxopropoxy)-5H-furo[3,2-g]chromen-5-one; 9-hydroxy-4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 216910
• Molecular Formular: C28H22O11
• Molecular Mass: 534.46768
• Monoisotopic Mass: 534.11621152
• SMILES: c12c(c(c3c(c1O)cco3)OCC(=O)C)oc(cc2=O)C.c12c(c(c3c(c1OC)cco3)O)oc(cc2=O)C
• Canonical SMILES: CC(=O)COc1c2occc2c(c2c1oc(C)cc2=O)O.COc1c2c(=O)cc(oc2c(c2c1cco2)O)C
• InChI: InChI=1S/C15H12O6.C13H10O5/c1-7(16)6-20-15-13-9(3-4-19-13)12(18)11-10(17)5-8(2)21-14(11)15;1-6-5-8(14)9-11(16-2)7-3-4-17-12(7)10(15)13(9)18-6/h3-5,18H,6H2,1-2H3;3-5,15H,1-2H3
• InChIKey: LFKFGZNWSKWVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-9-(2-oxopropoxy)-5H-furo[3,2-g]chromen-5-one; 9-hydroxy-4-methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 4-hydroxy-7-methyl-9-(2-oxopropoxy)furo[3,2-g]chromen-5-one; 9-hydroxy-4-methoxy-7-methylfuro[3,2-g]chromen-5-one

Database IDs

• PubChem SID: 164272820
• PubChem CID: 16407077

CALCULATED PROPERTIES

• Acid pKa: 7.8608117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.025177
• LogD (pH = 7.4): 1.8992648
• Log P: 2.0270488
• Molar Refractivity: 74.0281 cm^3
• Polarizability: 28.756233 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2:1
• Classification: Genuine Natural Compounds