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

• ChemBase ID: 111148
• Molecular Formular: C33H40O19
• Molecular Mass: 740.6593
• Monoisotopic Mass: 740.21637906
• SMILES: CC1OC(OCC2OC(Oc3c(oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)c3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)O
• InChI: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
• InChIKey: PEFASEPMJYRQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: robinin
• Synonyms: Kaempferol-3-O-gal-rham-7-O-rham; Kaempferol-3-O-robinoside-7-O-rhamnoside; Kaempferol robinoside; ROBININ

Database IDs

• CAS Number: 81992-85-0; 301-19-9
• PubChem SID: 162096547
• PubChem CID: 5351997; 5281693
• Wikipedia Title: Robinin

CALCULATED PROPERTIES

• Acid pKa: 8.101994
• H Acceptors: 19
• H Donor: 11
• LogD (pH = 5.5): -1.7874306
• LogD (pH = 7.4): -1.8676652
• Log P: -1.7863538
• Molar Refractivity: 168.7649 cm^3
• Polarizability: 67.70727 Å^3
• Polar Surface Area: 304.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 194°C