7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 127964
• Molecular Formular: C27H30O15
• Molecular Mass: 594.5181
• Monoisotopic Mass: 594.15847026
• SMILES: CC1C(C(C(C(O1)OC1C(C(C(OC1Oc1cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3
• InChIKey: ZEJXENDZTYVXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• Synonyms: Kaempferol 3-O-rutinoside; Kaempferol 3-O-rhamnosyl-glucoside; Nicotiflorine; Kaempferol-3-O-β-D-glucopyranoside-7-O-α-L-rhamnopyranoside; kaempferol 7-neohesperidoside; Kaempferol 3-O-rutinoside

Database IDs

• CAS Number: 31921-42-3
• EC Number: 241-377-3
• PubChem SID: 162222280
• PubChem CID: 22178437; 5483905
• Chemspider ID: 4588328
• Wikipedia Title: Kaempferol_3-O-rutinoside

CALCULATED PROPERTIES

• Acid pKa: 8.00558
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): -0.5334753
• LogD (pH = 7.4): -0.631638
• Log P: -0.532129
• Molar Refractivity: 137.8953 cm^3
• Polarizability: 54.610004 Å^3
• Polar Surface Area: 245.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.762 g/mL