| CAS Number | 204254-92-2 |
| Catalog Number | AG00C2D3(AGN-PC-0QUDC3) |
| Chemical Name | (3R,4R,5R)-3-(1-Ethylpropoxy)-4-hydroxy-5-[(methylsulfonyl)oxy]-1-cyclohexene-1-carboxylic Acid Ethyl Ester |
| IUPAC Name | ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate |
| InChI | InChI=1S/C15H26O7S/c1-5-11(6-2)21-12-8-10(15(17)20-7-3)9-13(14(12)16)22-23(4,18)19/h8,11-14,16H,5-7,9H2,1-4H3/t12-,13-,14-/m1/s1 |
| InChI Key | XZBIOECQKNRLEH-MGPQQGTHSA-N |
| MDL Number | MFCD23099989 |
| Molecular Formula | C15H26O7S |
| Molecular Weight | 350.4277 |
| SMILES | CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@@H](C1)OS(=O)(=O)C |
| Synonyms | SCHEMBL1255103,
204254-92-2,
(3R,4R,5R)-3-(1-Ethylpropoxy)-4-hydroxy-5-[(methylsulfonyl)oxy]-1-cyclohexene-1-carboxylic Acid Ethyl Ester,
XZBIOECQKNRLEH-MGPQQGTHSA-N,
CID9863235,
Ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxy-cyclohexene-1-carboxylate,
|
| Complexity | 516 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 350.14g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 350.426g/mol |
| Monoisotopic Mass | 350.14g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number