| CAS Number | 73069-25-7 |
| Catalog Number | AG00IKLI(AGN-PC-0U22KR) |
| Chemical Name | (±)-Praeruptorin A |
| IUPAC Name | [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| InChI | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1 |
| InChI Key | XGPBRZDOJDLKOT-CIRUDOSSSA-N |
| MDL Number | MFCD23105643 |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.3952 |
| SMILES | O(C(C)=O)[C@H]1C=2C3=C(C=CC2OC(C)(C)[C@H]1OC(/C(=CC)/C)=O)C=CC(=O)O3 |
| Synonyms | praeruptorin A,
Praeruptorin A,
73069-25-7,
(-)-Praeruptorin A,
(-)-pareruptorin-A,
CHEMBL3577347,
73069-27-9,
ZINC31156201,
X1197,
069P279,
PraeruptorinA,
Pareruptorin A,
(+-)-Praeruptorin A,
CCRIS 7247,
C21H22O7,
|
| Complexity | 720 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 386.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 386.4g/mol |
| Monoisotopic Mass | 386.137g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number