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250249-75-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:295291 http://www.chembase.cn/molecule-295291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
A13570 external link Add to cart Please log in.
Data Source Data ID
PubChem 24832108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 cm3 Polarizability 55.293434 Å3
Polar Surface Area 265.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184°C dec. expand Show data source
Optical Rotation
+9 (c=0.5 in ethanol) expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
VM2975000 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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