butyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

• ChemBase ID: 182030
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(oc(CC(=O)c2c(cc(cc2)O)O)cc1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccc(o1)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C17H18O6/c1-2-3-8-22-17(21)16-7-5-12(23-16)10-15(20)13-6-4-11(18)9-14(13)19/h4-7,9,18-19H,2-3,8,10H2,1H3
• InChIKey: UQLURPIEHFEXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate
• IUPAC Traditional name: butyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164237940
• PubChem CID: 3090594

CALCULATED PROPERTIES

• Acid pKa: 7.8605933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.71385
• LogD (pH = 7.4): 3.5874634
• Log P: 3.7157264
• Molar Refractivity: 83.3118 cm^3
• Polarizability: 31.74646 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds