| CAS Number | 40983-58-2 |
| Catalog Number | AG00C9UW(AGN-PC-0RPOEE) |
| Chemical Name | Methyl (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-enecarboxylate |
| IUPAC Name | methyl 3,4,5-trihydroxycyclohexene-1-carboxylate |
| InChI | InChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3 |
| InChI Key | LSNUUAUXWJZSFD-UHFFFAOYSA-N |
| MDL Number | MFCD08274584 |
| Molecular Formula | C8H12O5 |
| Molecular Weight | 188.1779 |
| NSC Number | 280656 |
| SMILES | O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)OC |
| Synonyms | methyl 3,4,5-trihydroxycyclohexene-1-carboxylate,
40983-58-2,
Methyl (-)-Shikimate,
NSC280656,
AC1L8PT0,
SCHEMBL1716907,
CTK1D7105,
AKOS027439524,
MCULE-9592035402,
NSC-280656,
FT-0672119,
NCGC00381357-01!methyl 3,4,5-trihydroxycyclohexene-1-carboxylate,
CID430652,
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| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.179g/mol |
| Monoisotopic Mass | 188.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 87A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number