| CAS Number | 101769-63-5 |
| Catalog Number | AG008X5N(AGN-PC-0OQYLT) |
| Chemical Name | Ethyl 3,4,5-trihydroxycyclohex-1-enecarboxylate |
| IUPAC Name | ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate |
| InChI | InChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3 |
| InChI Key | ZZJSUXLVNPETPK-UHFFFAOYSA-N |
| MDL Number | MFCD30738184 |
| Molecular Formula | C9H14O5 |
| Molecular Weight | 202.2045 |
| SMILES | OC1C=C(CC(C1O)O)C(=O)OCC |
| Synonyms | ethyl shikimate,
SCHEMBL3675243,
101769-63-5,
|
| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.206g/mol |
| Monoisotopic Mass | 202.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 87A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1 |
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Certificate of Analysis
Lot Number