9-ethyl-8-(1-hydroxyethyl)-4-methyl-2H-furo[2,3-h]chromen-2-one

• ChemBase ID: 188911
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(c2c3c(c(cc(=O)o3)C)ccc2oc1C(O)C)CC
• Canonical SMILES: CCc1c(oc2c1c1oc(=O)cc(c1cc2)C)C(O)C
• InChI: InChI=1S/C16H16O4/c1-4-10-14-12(19-15(10)9(3)17)6-5-11-8(2)7-13(18)20-16(11)14/h5-7,9,17H,4H2,1-3H3
• InChIKey: DOWHMLVFWNWAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-8-(1-hydroxyethyl)-4-methyl-2H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: 9-ethyl-8-(1-hydroxyethyl)-4-methylfuro[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164244821
• PubChem CID: 5147385

CALCULATED PROPERTIES

• Acid pKa: 13.686113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.769094
• LogD (pH = 7.4): 2.7690938
• Log P: 2.769094
• Molar Refractivity: 75.4261 cm^3
• Polarizability: 29.818933 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds