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4'-(Hydroxyethyl)rutoside

CAT: 0572-TRC-H942680-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H942680-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13190-92-6
Hazard Statement
No Data Available
Smiles
C[C@H]1OC(OCC2O[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(OCCO)c(O)c5)[C@@H](O)[C@H](O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
Molecular Formula
C29 H34 O17
Molecular Weight
654.57
InChI
InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)7-12(31)8-16(18)44-26(27)11-2-3-15(13(32)6-11)41-5-4-30/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17?,19-,20+,22+,23-,24?,25+,28?,29-/m1/s1
Additionnal Information
IUPAC name: 5,7-dihydroxy-2-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-3-[(2R,3S,4R,5R)-3,4,5-trihydroxy-6-[[(4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Shipping Conditions
Room Temperature

Chemical Information

4'-O-(beta-Hydroxyethyl)rutoside
CAS Number13190-92-6
PubChem CID72710696
IUPAC Name5,7-dihydroxy-2-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC29H34O17
Molecular Weight654.6
XLogP-1.6
Topological Polar Surface Area275
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1070
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OCCO)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)7-12(31)8-16(18)44-26(27)11-2-3-15(13(32)6-11)41-5-4-30/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
InChIKey
MTFMRKZZAXMGBF-BDAFLREQSA-N
Chemical Structure
2D Structure
2D structure of 4'-O-(beta-Hydroxyethyl)rutoside
CAS: 13190-92-6
CID: 72710696
Formula: C29H34O17
MW: 654.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.6
XLogP3-1.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass654.17959961
Monoisotopic Mass654.17959961
Topological Polar Surface Area275 Ų
Heavy Atom Count46
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
433872-014'- (Hydroxyethyl) rutoside
467264-01Tetra (hydroxyethyl) rutoside
MJB12701-013’,4’-Bis (hydroxyethyl) rutoside
CS-O-47030O- (beta-Hydroxyethyl) rutoside
RM-R212204-01Rutoside Trihydrate Impurity 4
MBS386015-01Rutin (Rutoside)
RM-R212200-01Rutoside Trihydrate
A10815-10000Rutin (Rutoside) 10g
A10815-5000Rutin (Rutoside) 5g
RM-R212206-01Rutoside Trihydrate Impurity 6

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