| CAS Number | 126382-01-2 |
| Catalog Number | AG00A71V(AGN-PC-0PI9OK) |
| Chemical Name | Spirolaxine |
| IUPAC Name | (3R)-5-hydroxy-7-methoxy-3-[5-[(2R,5R,7R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one |
| InChI | InChI=1S/C23H32O6/c1-15-10-12-23(28-15)11-6-8-17(29-23)7-4-3-5-9-19-18-13-16(24)14-20(26-2)21(18)22(25)27-19/h13-15,17,19,24H,3-12H2,1-2H3/t15-,17-,19-,23-/m1/s1 |
| InChI Key | CZIMFHQXGMXDMO-DGROVODQSA-N |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.4966 |
| SMILES | OC1=CC(OC)=C(C(O[C@@H]2CCCCC[C@@H]3CCC[C@]4(CC[C@@H](C)O4)O3)=O)C2=C1 |
| Synonyms | Spirolaxin,
126382-01-2,
(+)-spirolaxine,
CHEMBL523995,
ZINC05037492,
CID11188895,
|
| Complexity | 568 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.503g/mol |
| Monoisotopic Mass | 404.22g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 74.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number