3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 129895
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1cc2c(c(c1)O)C(=O)O/C/2=C\c1cc(c(cc1)O)O
• Canonical SMILES: Oc1cc(ccc1O)/C=C/1\OC(=O)c2c1cccc2O
• InChI: InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H
• InChIKey: CFXQRFYFWXTZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: thunberginol F
• Synonyms: Thunberginol F

Database IDs

• CAS Number: 147666-82-8
• PubChem SID: 162224181
• PubChem CID: 6439493
• Wikipedia Title: Thunberginol_F

CALCULATED PROPERTIES

• Acid pKa: 8.923808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0904365
• LogD (pH = 7.4): 3.077795
• Log P: 3.0905988
• Molar Refractivity: 73.1118 cm^3
• Polarizability: 27.18726 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true