2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 295291
• Molecular Formular: C27H30O16
• Molecular Mass: 610.5175
• Monoisotopic Mass: 610.15338488
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
• InChIKey: IKGXIBQEEMLURG-JFNZIVIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: Quercetin-3-rutinoside; Vitamin P; (+)-Rutin trihydrate; (+)-芦丁 三水合物

Database IDs

• CAS Number: 250249-75-3
• EC Number: 205-814-1
• MDL Number: MFCD00149490
• Beilstein Number: 75455
• Merck Index: 143802
• PubChem SID: 180680822
• PubChem CID: 24832108

CALCULATED PROPERTIES

• Acid pKa: 6.372405
• H Acceptors: 16
• H Donor: 10
• LogD (pH = 5.5): -0.9232119
• LogD (pH = 7.4): -2.0239778
• Log P: -0.868761
• Molar Refractivity: 140.1451 cm^3
• Polarizability: 55.293434 Å^3
• Polar Surface Area: 265.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184°C dec.
• Optical Rotation: +9 (c=0.5 in ethanol)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: VM2975000
• TSCA Listed: 是

Product Information

• Purity: 97%