for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CCC4=CC=CC=C4)C=CC(=C3O)OC |
|---|---|
| IUPAC Name | 4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol |
| InChIKey | IORHSKBXWWSQME-UHFFFAOYSA-N |
| INCHI | 1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3 |
| Isomeric SMILES | CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CCC4=CC=CC=C4)C=CC(=C3O)OC |
| Molecular Weight | 417.54 |
| Reaxy-Rn | 4212138 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4212138&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Aralkylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Anisole - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Ether - Azacycle - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 417.500 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 417.23 Da |
| Monoisotopic Mass | 417.23 Da |
| Topological Polar Surface Area | 41.900 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 537.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
