(2E)-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

• ChemBase ID: 311712
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: O1c2c(CC1C(O)(C)C)cc(/C=C/C(=O)O)c(c2)O
• Canonical SMILES: OC(=O)/C=C/c1cc2CC(Oc2cc1O)C(O)(C)C
• InChI: InChI=1S/C14H16O5/c1-14(2,18)12-6-9-5-8(3-4-13(16)17)10(15)7-11(9)19-12/h3-5,7,12,15,18H,6H2,1-2H3,(H,16,17)/b4-3+
• InChIKey: JHVOYMJGCHKJNF-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[6-hydroxy-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-1-benzofuran-5-yl]acrylic acid

Database IDs

• CAS Number: 6544-81-6
• MDL Number: MFCD01106846

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20978771
• LogD (pH = 7.4): -1.5972036
• Log P: 1.7815549
• Molar Refractivity: 69.8331 cm^3
• Polarizability: 26.542074 Å^3
• Polar Surface Area: 86.99 Å^2