(3S,4S,5R)-5-(Acetyloxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic Acid Ethyl Ester - CAS 1446467-08-8
Catalog: |
BB075493 |
Product Name: |
(3S,4S,5R)-5-(Acetyloxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic Acid Ethyl Ester |
CAS: |
1446467-08-8 |
Synonyms: |
Ethyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate |
IUPAC Name: | ethyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate |
Description: | (3S,4S,5R)-5-(Acetyloxy)-3,4-dihydroxy-1-cyclohexene-1-carboxylic Acid Ethyl Ester is an intermediate in the synthesis of Shikimate-3-phosphate (S357026), an substrate for 5-Enolpyruvoyl-shikimate-3-phosphate synthase (EPSPS), the target for the board-spectrum herbicide N-(phosphonomethyl)glycine(glyphosate). |
Molecular Weight: | 244.24 |
Molecular Formula: | C11H16O6 |
Canonical SMILES: | CCOC(=O)C1=CC(C(C(C1)OC(=O)C)O)O |
InChI: | InChI=1S/C11H16O6/c1-3-16-11(15)7-4-8(13)10(14)9(5-7)17-6(2)12/h4,8-10,13-14H,3,5H2,1-2H3/t8-,9-,10-/m1/s1 |
InChI Key: | LBZAYEKOWPAGQN-OPRDCNLKSA-N |
Solubility: | Methanol |
Appearance: | White Solid |
Complexity: | 335 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 244.09468823 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 244.09468823 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 93.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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