8-[(1R,2R)-1,2-dihydroxy-3-methylbut-3-en-1-yl]-7-methoxy-2H-chromen-2-one

• ChemBase ID: 304180
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)[C@H]([C@@H](C(=C)C)O)O)OC
• Canonical SMILES: COc1ccc2c(c1[C@H]([C@@H](C(=C)C)O)O)oc(=O)cc2
• InChI: InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m1/s1
• InChIKey: DKEANOQWICTXTP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1R,2R)-1,2-dihydroxy-3-methylbut-3-en-1-yl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(1R,2R)-1,2-dihydroxy-3-methylbut-3-en-1-yl]-7-methoxychromen-2-one
• Synonyms: Murrangatin

Database IDs

• CAS Number: 37126-91-3

CALCULATED PROPERTIES

• Acid pKa: 12.780567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2623818
• LogD (pH = 7.4): 1.26238
• Log P: 1.2623818
• Molar Refractivity: 73.9051 cm^3
• Polarizability: 28.437595 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder