| CAS Number | 108664-98-8 |
| Catalog Number | AG0083DH(AGN-PC-015JLH) |
| Chemical Name | 16-Oxocafestol |
| IUPAC Name | 12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one |
| InChI | InChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3 |
| InChI Key | DDWYTNONBBOFFA-UHFFFAOYSA-N |
| MDL Number | MFCD00214108 |
| Molecular Formula | C19H24O2 |
| Molecular Weight | 284.3927 |
| SMILES | O=C1CC23CC1CCC3C1(C(CC2)c2ccoc2CC1)C |
| Synonyms | 16-Oxocafestol,
108664-98-8,
CTK8F0303,
AC1N8042,
RT-006569,
J-002176,
CID4287703,
CID 4287703,
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| Complexity | 486 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.178g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.399g/mol |
| Monoisotopic Mass | 284.178g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 30.2A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number