5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzene-1,2,3-triol

• ChemBase ID: 129297
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: Oc1ccc2c(c1)OC(C(C2)O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)OC(C(C2)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2
• InChIKey: GMPPKSLKMRADRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzene-1,2,3-triol
• IUPAC Traditional name: robinetinidol
• Synonyms: Robinetinidol

Database IDs

• CAS Number: 528-56-3
• PubChem SID: 162223591
• PubChem CID: 12314983; 12314982
• Wikipedia Title: Robinetinidol

CALCULATED PROPERTIES

• Acid pKa: 8.771306
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7948761
• LogD (pH = 7.4): 1.7770661
• Log P: 1.795107
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.420956 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true