| CAS Number | 36587-59-4 |
| Catalog Number | AG00CUPG(AGN-PC-0RCCXL) |
| Chemical Name | Unguinol |
| IUPAC Name | 1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| InChI | InChI=1S/C19H18O5/c1-5-9(2)13-8-14(21)11(4)17-18(13)23-15-7-12(20)6-10(3)16(15)19(22)24-17/h5-8,20-21H,1-4H3/b9-5+ |
| InChI Key | ZPPIKBUIYSSQEH-WEVVVXLNSA-N |
| MDL Number | MFCD26961081 |
| Molecular Formula | C19H18O5 |
| Molecular Weight | 326.3432 |
| SMILES | CC1=C2C(OC(C=C(O)C=C3C)=C3C(O2)=O)=C(/C(C)=C/C)C=C1O |
| Synonyms | unguinol,
Unguinol,
36587-59-4,
SCHEMBL9426032,
J19.166C,
3,8-Dihydroxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo[b,e][1,4]dioxepin-11-one,
|
| Complexity | 516 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 326.115424g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.3g/mol |
| Monoisotopic Mass | 326.115424g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 76Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number