2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-3,4,5,7-tetrol

• ChemBase ID: 128051
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: OC1C(O)C2C(C=C(O)C=C2O)OC1c1cc(OC)c(cc1)O
• Canonical SMILES: COc1cc(ccc1O)C1OC2C=C(O)C=C(C2C(C1O)O)O
• InChI: InChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,12-21H,1H3
• InChIKey: ZZNPEGJLMUWYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-3,4,5,7-tetrol
• IUPAC Traditional name: leucopeonidin
• Synonyms: Leucopeonidin

Database IDs

• CAS Number: 20408-92-8
• PubChem SID: 162222367
• PubChem CID: 57459454
• Wikipedia Title: Leucopeonidin

CALCULATED PROPERTIES

• Acid pKa: 7.219093
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.33808848
• LogD (pH = 7.4): -0.73131883
• Log P: -0.32987627
• Molar Refractivity: 82.3758 cm^3
• Polarizability: 31.355074 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true