| CAS Number | 302916-36-5 |
| Catalog Number | AG00C1O4(AGN-PC-0R5O1W) |
| Chemical Name | Dde-phe-ol |
| IUPAC Name | 3-hydroxy-2-[N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C19H25NO3/c1-13(18-16(22)10-19(2,3)11-17(18)23)20-15(12-21)9-14-7-5-4-6-8-14/h4-8,15,21-22H,9-12H2,1-3H3/t15-/m0/s1 |
| InChI Key | MMPZMRMHLFVPRA-HNNXBMFYSA-N |
| MDL Number | MFCD06796886 |
| Molecular Formula | C19H25NO3 |
| Molecular Weight | 315.4067 |
| SMILES | OC[C@@H](NC(=C1C(=O)CC(CC1=O)(C)C)C)Cc1ccccc1 |
| Synonyms | 302916-36-5,
Dde-phe-ol,
DDE-L-PHE-OL,
7514AH,
ZINC100230058,
K-7279,
Na-1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl-L-phenylalaninol,
(2S)-2-[1-(2,6-Dioxo-4,4-dimethylcyclohexylidene)ethylamino]-3-phenyl-1-propanol,
C19H25NO3,
CID11449890,
N-ALPHA-[(4,4-DIMETHYL-2,6-DIOXOCYCLOHEX-1-YLIDENE)ETHYL-AMINO]-L-PHENYLALANINOL,
2-[1-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]ethylidene]-5,5-dimethyl-cyclohexane-1,3-dione,
|
| Complexity | 499 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.183444g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.4g/mol |
| Monoisotopic Mass | 315.183444g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 69.9Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number