3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate , CAS No.86362-36-9

CAS: 86362-36-9 Cat. No.: D1043172 Molecular Weight: 535.800 EC Number: 289-227-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C
• IUPAC Name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• InChIKey: MSCCTZZBYHQMQJ-UHFFFAOYSA-N
• INCHI: 1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3
• Molecular Weight: 535.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Quinone and hydroquinone lipids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin E compounds
• Alternative Parents: Diterpenoids 1-benzopyrans Pyridinecarboxylic acids Alkyl aryl ethers Benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diterpenoid - Chromane - Benzopyran - 1-benzopyran - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.
• 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: 535.800 g/mol
• XLogP3: 11.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 535.403 Da
• Monoisotopic Mass: 535.403 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 725.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1