6-Isocodeine , CAS No.2828

CAS: 2828 Cat. No.: I1325182 Molecular Weight: 299.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
• IUPAC Name: 9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• InChIKey: OROGSEYTTFOCAN-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
• Molecular Weight: 299.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Morphinans

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Morphinans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Morphinans
• Alternative Parents: Phenanthrenes and derivatives Tetralins Coumarans Anisoles Aralkylamines Alkyl aryl ethers Piperidines Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morphinan - Phenanthrene - Tetralin - Coumaran - Anisole - Alkyl aryl ether - Aralkylamine - Piperidine - Benzenoid - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 299.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 299.152 Da
• Monoisotopic Mass: 299.152 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1