5-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase ID: 306356
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c12c(cc3c(c1OC)ccc(=O)o3)OC(C=C2)(C)C
• Canonical SMILES: COc1c2C=CC(Oc2cc2c1ccc(=O)o2)(C)C
• InChI: InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
• InChIKey: JSJIIHRNDMLJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC Traditional name: xanthoxyletin
• Synonyms: Xanthoxyletin

Database IDs

• CAS Number: 84-99-1

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: 27.209501 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder