2-(2-hydroxypropan-2-yl)-4-methoxy-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304682
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12c(cc3c(c1OC)ccc(=O)o3)oc(c2)C(C)(C)O
• Canonical SMILES: COc1c2cc(oc2cc2c1ccc(=O)o2)C(O)(C)C
• InChI: InChI=1S/C15H14O5/c1-15(2,17)12-6-9-11(19-12)7-10-8(14(9)18-3)4-5-13(16)20-10/h4-7,17H,1-3H3
• InChIKey: XCLWLMIHAUZKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxypropan-2-yl)-4-methoxy-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2-(2-hydroxypropan-2-yl)-4-methoxyfuro[3,2-g]chromen-7-one
• Synonyms: 5-Methoxy-2',3'-dehydromarmesin

Database IDs

• CAS Number: 54087-32-0

CALCULATED PROPERTIES

• Acid pKa: 13.577941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6346148
• LogD (pH = 7.4): 1.6346145
• Log P: 1.6346148
• Molar Refractivity: 72.6033 cm^3
• Polarizability: 28.741 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder