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

• ChemBase ID: 304376
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC)CC=C(C)C
• Canonical SMILES: COc1cc2oc(=O)ccc2cc1CC=C(C)C
• InChI: InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
• InChIKey: RSZDAYHEZSRVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: suberosin
• Synonyms: 7-Methoxy-6-prenylcoumarin; Suberosin

Database IDs

• CAS Number: 581-31-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3542554
• LogD (pH = 7.4): 3.3542554
• Log P: 3.3542554
• Molar Refractivity: 72.2546 cm^3
• Polarizability: 27.177029 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0