9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304364
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@@H]1C(C)(C)O1)occ2
• Canonical SMILES: O=c1ccc2c(o1)c(OC[C@H]1OC1(C)C)c1c(c2)cco1
• InChI: InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
• InChIKey: CTJZWFCPUDPLME-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}furo[3,2-g]chromen-7-one
• Synonyms: Heraclenin

Database IDs

• CAS Number: 2880-49-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.32323
• LogD (pH = 7.4): 2.32323
• Log P: 2.32323
• Molar Refractivity: 74.6546 cm^3
• Polarizability: 29.935019 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5