methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

• ChemBase ID: 183004
• Molecular Formular: C21H26O6
• Molecular Mass: 374.42754
• Monoisotopic Mass: 374.17293855
• SMILES: c1(oc(c(c1)CC(=O)c1c(cc(c(c1)CCCCCC)O)O)C)C(=O)OC
• Canonical SMILES: CCCCCCc1cc(C(=O)Cc2cc(oc2C)C(=O)OC)c(cc1O)O
• InChI: InChI=1S/C21H26O6/c1-4-5-6-7-8-14-9-16(19(24)12-17(14)22)18(23)10-15-11-20(21(25)26-3)27-13(15)2/h9,11-12,22,24H,4-8,10H2,1-3H3
• InChIKey: LJNROTDWTJRETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164238914
• PubChem CID: 1760862

CALCULATED PROPERTIES

• Acid pKa: 8.086639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4065356
• LogD (pH = 7.4): 5.3267727
• Log P: 5.4076524
• Molar Refractivity: 102.7566 cm^3
• Polarizability: 38.92859 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds