2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 129361
• Molecular Formular: C22H24O10
• Molecular Mass: 448.41996
• Monoisotopic Mass: 448.13694697
• SMILES: COc1cc(c2C(=O)CC(Oc2c1)c1ccc(cc1)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc(OC)cc3c2C(=O)CC(O3)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3
• InChIKey: NEPMMBQHELYZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: sakuranin
• Synonyms: Sakuranin

Database IDs

• CAS Number: 529-39-5
• PubChem SID: 162223655
• PubChem CID: 73607; 348162
• Wikipedia Title: Sakuranin

CALCULATED PROPERTIES

• Acid pKa: 9.470849
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.06288784
• LogD (pH = 7.4): 0.059281774
• Log P: 0.06293401
• Molar Refractivity: 107.9165 cm^3
• Polarizability: 42.917484 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true