Hepaxanthin , CAS No.512-39-0

CAS: 512-39-0 Cat. No.: H951845 분자식: C₂₀H₃₀O₂ 분자량: 302.500

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C/C(=C\CO)/C=C/C=C(\C)/C=C/C12C(CCCC1(O2)C)(C)C
• IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraen-1-ol
• InChIKey: XLRQASJLHKRLKG-JVSJJYLASA-N
• INCHI: 1S/C20H30O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6,8-11,14,21H,7,12-13,15H2,1-5H3/b9-6+,14-10+,16-8+,17-11+
• 분자량: 302.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Diterpenoids Fatty alcohols Oxepanes Oxacyclic compounds Epoxides Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpenoid - Retinoid skeleton - Fatty alcohol - Oxepane - Fatty acyl - Oxacycle - Ether - Oxirane - Dialkyl ether - Organoheterocyclic compound - Alcohol - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.
• 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

화학 및 물리적 특성

• 분자량: 302.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 302.225 Da
• Monoisotopic Mass: 302.225 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1