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

• ChemBase ID: 304211
• Molecular Formular: C16H14O8
• Molecular Mass: 334.27756
• Monoisotopic Mass: 334.06886741
• SMILES: c1(cc(c2c(c1)OC(Cc1cc(c(c(c1)O)OC)O)(C2=O)O)O)O
• Canonical SMILES: COc1c(O)cc(cc1O)CC1(O)Oc2c(C1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
• InChIKey: YCDTYNVODFTPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 226561-02-0

CALCULATED PROPERTIES

• Acid pKa: 7.5931787
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 2.308048
• LogD (pH = 7.4): 2.0941625
• Log P: 2.311513
• Molar Refractivity: 81.5174 cm^3
• Polarizability: 31.16857 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil