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Isoinnovanoside

CAT: 0013-GTR19277921-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277921-01Size:1 mg
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Description
Isoinnovanoside is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
28876-18-8
Smiles
CC1=C (O[C@@H]2O[C@H] (COC (=O) \C=C\C3=CC=C (O) C=C3) [C@@H] (O) [C@H] (O) [C@H]2O) C (=O) C=CO1
Molecular Formula
C21H22O10
Molecular Weight
434.4
Notes
For research use only.

Chemical Information

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Number28876-18-8
PubChem CID162893776
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC21H22O10
Molecular Weight434.4
XLogP0.3
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity749
SMILES
CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O
InChI
InChI=1S/C21H22O10/c1-11-20(14(23)8-9-28-11)31-21-19(27)18(26)17(25)15(30-21)10-29-16(24)7-4-12-2-5-13(22)6-3-12/h2-9,15,17-19,21-22,25-27H,10H2,1H3/b7-4+/t15-,17-,18+,19-,21+/m1/s1
InChIKey
VBXLXFFUIGVIKE-VGPNJZJNSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS: 28876-18-8
CID: 162893776
Formula: C21H22O10
MW: 434.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.4
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass434.12129689
Monoisotopic Mass434.12129689
Topological Polar Surface Area152 Ų
Heavy Atom Count31
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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