2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol

• ChemBase ID: 128136
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: C1C(c2c(cc(cc2OC1c1cc(c(cc1)O)O)O)O)O
• Canonical SMILES: Oc1cc2OC(CC(c2c(c1)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2
• InChIKey: FSYDWKPCKNCRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
• IUPAC Traditional name: luteoforol
• Synonyms: 3-Deoxyleucocyanidin; Luteoforol

Database IDs

• CAS Number: 24897-98-1
• PubChem SID: 162222450
• PubChem CID: 440834; 114505
• Wikipedia Title: Luteoforol

CALCULATED PROPERTIES

• Acid pKa: 8.959394
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.5662558
• LogD (pH = 7.4): 1.5545875
• Log P: 1.5664055
• Molar Refractivity: 74.1101 cm^3
• Polarizability: 28.489586 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true