8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-7-methoxy-2H-chromen-2-one

• ChemBase ID: 305661
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C[C@@H](C(=C)C)O)OC
• Canonical SMILES: COc1ccc2c(c1C[C@@H](C(=C)C)O)oc(=O)cc2
• InChI: InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3/t12-/m0/s1
• InChIKey: SQSRYWNOKPJENY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-7-methoxychromen-2-one
• Synonyms: Auraptenol

Database IDs

• CAS Number: 1221-43-8

CALCULATED PROPERTIES

• Acid pKa: 14.395662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.181378
• LogD (pH = 7.4): 2.181378
• Log P: 2.181378
• Molar Refractivity: 72.6976 cm^3
• Polarizability: 27.726662 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0