8-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-7-methoxy-2H-chromen-2-one

• ChemBase ID: 304259
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C[C@H]1C(C)(C)O1)OC
• Canonical SMILES: COc1ccc2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2
• InChI: InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1
• InChIKey: LSZONYLDFHGRDP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-7-methoxychromen-2-one
• Synonyms: Meranzin

Database IDs

• CAS Number: 23971-42-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3755202
• LogD (pH = 7.4): 2.3755202
• Log P: 2.3755202
• Molar Refractivity: 71.0921 cm^3
• Polarizability: 27.319435 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