2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 304221
• Molecular Formular: C15H12O8
• Molecular Mass: 320.25098
• Monoisotopic Mass: 320.05321734
• SMILES: c1(cc(c2c(c1)OC(Cc1cc(c(c(c1)O)O)O)(C2=O)O)O)O
• Canonical SMILES: Oc1cc2OC(C(=O)c2c(c1)O)(O)Cc1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
• InChIKey: KZFYMOSMINTUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: amaronol A
• Synonyms: Amaronol A

Database IDs

• CAS Number: 226560-96-9

CALCULATED PROPERTIES

• Acid pKa: 7.5747414
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.162003
• LogD (pH = 7.4): 1.9365066
• Log P: 2.165619
• Molar Refractivity: 77.0351 cm^3
• Polarizability: 29.282505 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid