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490028-20-1 | 5-Iodoresorcinol-2',3',4'-tri-O-acetyl-β-D-glucuronide Methyl Ester
CAS No: 490028-20-1 Catalog No: AG006VYC MDL No:
Product Description
Catalog Number:
AG006VYC
Chemical Name:
5-Iodoresorcinol-2',3',4'-tri-O-acetyl-β-D-glucuronide Methyl Ester
CAS Number:
490028-20-1
Molecular Formula:
C19H21IO11
Molecular Weight:
552.2679
IUPAC Name:
methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
InChI:
InChI=1S/C19H21IO11/c1-8(21)27-14-15(28-9(2)22)17(29-10(3)23)19(31-16(14)18(25)26-4)30-13-6-11(20)5-12(24)7-13/h5-7,14-17,19,24H,1-4H3/t14-,15-,16?,17-,19+/m1/s1
InChI Key:
OASKASZRFUXVAA-YPGBAFRHSA-N
SMILES:
COC(=O)C1O[C@H](Oc2cc(O)cc(c2)I)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
552.013g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
552.27g/mol
Monoisotopic Mass:
552.013g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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