7-methoxy-8-[(2S,3S)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-chromen-2-one

• ChemBase ID: 304242
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)[C@H]1[C@H](C(=C)C)O1)OC
• Canonical SMILES: COc1ccc2c(c1[C@@H]1O[C@H]1C(=C)C)oc(=O)cc2
• InChI: InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m0/s1
• InChIKey: YTDNHMHONBWCBV-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-8-[(2S,3S)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-8-[(2S,3S)-3-(prop-1-en-2-yl)oxiran-2-yl]chromen-2-one
• Synonyms: Alosin; Phebalosin

Database IDs

• CAS Number: 6545-99-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4240854
• LogD (pH = 7.4): 2.4240854
• Log P: 2.4240854
• Molar Refractivity: 70.395 cm^3
• Polarizability: 27.144625 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0