5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 127963
• Molecular Formular: C27H30O14
• Molecular Mass: 578.5187
• Monoisotopic Mass: 578.16355564
• SMILES: CC1C(C(C(C(O1)Oc1cc(c2c(c1)oc(c(c2=O)OC1C(C(C(C(O1)C)O)O)O)c1ccc(cc1)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(C)C(C(C1O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3
• InChIKey: PUPKKEQDLNREIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: kaempferitrin
• Synonyms: Lespenefril; Lespenephryl; Lespedin; lespenephril; Kaempferol 3,7-dirhamnoside; Kaempferol 3,7 bisrhamnoside; Kaempferitrin

Database IDs

• CAS Number: 482-38-2
• PubChem SID: 162222279
• PubChem CID: 12305415; 5486199
• CHEMBL: 251766
• Chemspider ID: 4588900
• Wikipedia Title: Kaempferitrin

CALCULATED PROPERTIES

• Acid pKa: 8.102015
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -0.016594943
• LogD (pH = 7.4): -0.09682539
• Log P: -0.015518134
• Molar Refractivity: 136.3516 cm^3
• Polarizability: 53.92061 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.7 g/mL