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79639-30-8 | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid
CAS No: 79639-30-8 Catalog No: AG0057LR MDL No:
Product Description
Catalog Number:
AG0057LR
Chemical Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid
CAS Number:
79639-30-8
Molecular Formula:
C20H19Cl3O8
Molecular Weight:
493.7191
IUPAC Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenoxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C20H19Cl3O8/c21-20(22,23)13(9-1-5-11(24)6-2-9)10-3-7-12(8-4-10)30-19-16(27)14(25)15(26)17(31-19)18(28)29/h1-8,13-17,19,24-27H,(H,28,29)/t13?,14-,15-,16+,17-,19+/m0/s1
InChI Key:
OATYJDUKBMQSPY-KUIQUDTGSA-N
SMILES:
Oc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
492.015g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
493.714g/mol
Monoisotopic Mass:
492.015g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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