2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

• ChemBase ID: 128049
• Molecular Formular: C15H14O8
• Molecular Mass: 322.26686
• Monoisotopic Mass: 322.06886741
• SMILES: c1c(cc(c(c1O)O)O)C1C(C(c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: Oc1cc2OC(c3cc(O)c(c(c3)O)O)C(C(c2c(c1)O)O)O
• InChI: InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
• InChIKey: ZEACOKJOQLAYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
• IUPAC Traditional name: leucodelphinidin
• Synonyms: leukoefdin; Leucoefdin; leucodelfinidin; Leucoephdine; Leukoephdin; Leucodelphinidin

Database IDs

• CAS Number: 12764-74-8
• PubChem SID: 162222365
• PubChem CID: 3081374; 440835
• Wikipedia Title: Leucodelphinidin

CALCULATED PROPERTIES

• Acid pKa: 8.699021
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): 0.57227284
• LogD (pH = 7.4): 0.5512105
• Log P: 0.5725455
• Molar Refractivity: 77.1881 cm^3
• Polarizability: 29.828491 Å^3
• Polar Surface Area: 150.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false