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

• ChemBase ID: 304041
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c12c(oc(=O)cc1)c1c(c(c2)O)OC(C=C1)(C)C
• Canonical SMILES: CC1(C)C=Cc2c(O1)c(O)cc1c2oc(=O)cc1
• InChI: InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3
• InChIKey: OYPWMLRFDXSKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60796-64-7

CALCULATED PROPERTIES

• Acid pKa: 9.79392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.380396
• LogD (pH = 7.4): 2.3786798
• Log P: 2.3804176
• Molar Refractivity: 67.9229 cm^3
• Polarizability: 25.30173 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder