7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

• ChemBase ID: 306299
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)O)CC=C(C)C
• Canonical SMILES: CC(=CCc1cc2ccc(=O)oc2cc1O)C
• InChI: InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
• InChIKey: FIDUIAPDSKSUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: demethylsuberosin
• Synonyms: Demethylsuberosin

Database IDs

• CAS Number: 21422-04-8

CALCULATED PROPERTIES

• Acid pKa: 7.639984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2052467
• LogD (pH = 7.4): 3.012563
• Log P: 3.2083614
• Molar Refractivity: 67.7723 cm^3
• Polarizability: 25.262598 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder