6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 304217
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c12c(oc(=O)cc1)c1c(c(c2)OC)OC(C=C1)(C)C
• Canonical SMILES: COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
• InChI: InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3
• InChIKey: UOFNVZWWIXXTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one
• Synonyms: Braylin

Database IDs

• CAS Number: 6054-10-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5263116
• LogD (pH = 7.4): 2.5263116
• Log P: 2.5263116
• Molar Refractivity: 72.4052 cm^3
• Polarizability: 27.209787 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil