Chicanin - Moligand™,≥99% , CAS No.78919-28-5

CAS: 78919-28-5 Cat. No.: C1310066 분자식: C₂₀H₂₂O₅ 분자량: 342.39

GRADE & PURITY Moligand™, ≥99%

Synonyms

Chicanine

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

동의어

Chicanine

사양 및 순도

Moligand™,≥99%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• 정식 스마일: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
• IUPAC Name: 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
• InChIKey: JPDORDSJPIKURD-OCBHBYCGSA-N
• INCHI: 1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1
• 이성체 SMILES: C[C@@H]1[C@@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
• 대체 CAS: 78919-28-5
• MeSH 용어: chicanine
• 분자량: 342.39

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 Methoxyphenols Benzodioxoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxolanes Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7,7p-epoxylignan - Dibenzylbutane lignan skeleton - Methoxyphenol - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Oxolane - Ether - Acetal - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic 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

• 감도: light sensitive
• 분자량: 342.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.147 Da
• Monoisotopic Mass: 342.147 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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