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

• ChemBase ID: 128050
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: c1cc(ccc1C1C(C(c2c(cc(cc2O1)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(C1O)O)O
• InChI: InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H
• InChIKey: FSVMLWOLZHGCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
• IUPAC Traditional name: leucopelargonidin
• Synonyms: (2R,3S,4S)-3,4,5,7,3,4-Hexahydroxyflavan; (+)-Leucopelargonidin; cis-3,4-Leucopelargonidin; Leucopelargonidine; Leucopelargonidin

Database IDs

• CAS Number: 520-17-2
• PubChem SID: 162222366
• PubChem CID: 3286789; 440073
• Wikipedia Title: Leucopelargonidin

CALCULATED PROPERTIES

• Acid pKa: 9.076159
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.1795617
• LogD (pH = 7.4): 1.1706272
• Log P: 1.1796762
• Molar Refractivity: 73.2263 cm^3
• Polarizability: 28.502361 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true