2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol

• ChemBase ID: 128280
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: Oc1ccc(cc1O)C1Oc2c(CC1O)ccc(c2O)O
• Canonical SMILES: OC1Cc2ccc(c(c2OC1c1ccc(c(c1)O)O)O)O
• InChI: InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2
• InChIKey: TXULLYMENMRLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7,8-triol
• IUPAC Traditional name: mesquitol
• Synonyms: (-)-mesquitol; Mesquitol

Database IDs

• CAS Number: 109671-55-8
• PubChem SID: 162222588
• PubChem CID: 11033582; 13888366
• Wikipedia Title: Mesquitol

CALCULATED PROPERTIES

• Acid pKa: 9.09535
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7949975
• LogD (pH = 7.4): 1.786463
• Log P: 1.795107
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.422544 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true