| CAS Number | 53275-53-9 |
| Catalog Number | AG00DA93(AGN-PC-0SESGQ) |
| Chemical Name | (3AS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate |
| IUPAC Name | [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate |
| InChI | InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m0/s1 |
| InChI Key | OBRRYUZUDKVCOO-RVMXOQNASA-N |
| MDL Number | MFCD00797673 |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.2845 |
| SMILES | O=C1C[C@]([C@H](CO)[C@@H](OC(C2=CC=CC=C2)=O)C3)([H])[C@]3([H])O1 |
| Synonyms | (3AS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate,
53275-53-9,
(3AS,4R,5S,6AR)-5-(BENZOYLOXY)HEXAHYDRO-4-(HYDROXYMETHYL)-2H-CYCLOPENTA[B]FURAN-2-ONE,
(-)-Coreylactone benzoate,
SCHEMBL8947610,
ZINC403151,
AKOS027378054,
Benzoic acid (3aalpha,6aalpha)-2-oxo-4alpha-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-5beta-yl ester,
-5- HEXAHYDRO-4- -2H-CYCLOPENTA[B]FURAN-2-ONE,
[3aS-(3aalpha,4alpha,5beta,6aalpha)]-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one,
39746-00-4,
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| Complexity | 388 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 276.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 276.288g/mol |
| Monoisotopic Mass | 276.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 72.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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