Temarotene - ≥95% , CAS No.75078-91-0

CAS: 75078-91-0 Cat. No.: T1039043 PubChem CID: 6436116

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CC1=CC=CC=C1)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
• IUPAC Name: 1,1,4,4-tetramethyl-6-[(E)-1-phenylprop-1-en-2-yl]-2,3-dihydronaphthalene
• InChIKey: MUJQTAMVZYFLCR-BMRADRMJSA-N
• INCHI: 1S/C23H28/c1-17(15-18-9-7-6-8-10-18)19-11-12-20-21(16-19)23(4,5)14-13-22(20,2)3/h6-12,15-16H,13-14H2,1-5H3/b17-15+
• Isomeric SMILES: C/C(=C\C1=CC=CC=C1)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
• Alternate CAS: 75078-91-0,89410-65-1
• PubChem CID: 6436116
• MeSH Entry Terms: 1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-6-(1-methyl)-2-(phenylethenyl)naphthalene;Ro 15-0778;temarotene;temarotene, (E)-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Tetralins Styrenes Aromatic hydrocarbons Polycyclic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Stilbene - Tetralin - Styrene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 304.500 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 304.219 Da
• Monoisotopic Mass: 304.219 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1