Dehydrojuncusol - ≥97% , CAS No.117824-04-1

CAS: 117824-04-1 Cat. No.: D1280828 PubChem CID: 5316773

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O
• IUPAC Name: 5-ethenyl-1,6-dimethylphenanthrene-2,7-diol
• InChIKey: IZVFYHBVHNNKGE-UHFFFAOYSA-N
• INCHI: 1S/C18H16O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4-9,19-20H,1H2,2-3H3
• 異性体SMILES: CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O
• PubChem CID: 5316773

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenanthrenes and derivatives
      • Subclass Phenanthrols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenanthrenes and derivatives
• Subclass: Phenanthrols
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrols
• Alternative Parents: Naphthols and derivatives Styrenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrol - 2-naphthol - Naphthalene - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
• 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

化学的性質と物理的性質

• 分子量: 264.300 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 264.115 Da
• Monoisotopic Mass: 264.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1