Galbelgin , CAS No.609882

CAS: 609882 Cat. No.: G950468 분자식: C₂₂H₂₈O₅ 분자량: 372.500

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
• IUPAC Name: 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
• InChIKey: JLJAVUZBHSLLJL-UHFFFAOYSA-N
• INCHI: 1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3
• 분자량: 372.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 분류 Furanoid lignans
      • Subclass Tetrahydrofuran lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 분류: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 7,7'-epoxylignans
• Alternative Parents: Dibenzylbutane lignans Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 7,7p-epoxylignan - Dibenzylbutane lignan skeleton - O-dimethoxybenzene - Dimethoxybenzene - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Ether - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran 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

화학 및 물리적 특성

• 분자량: 372.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 372.194 Da
• Monoisotopic Mass: 372.194 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1