(+/-)-Hypophyllanthin - ≥95% , CAS No.78215-54-0

CAS: 78215-54-0 Cat. No.: H982053 Peso molecular: 430.49 PubChem CID: 71749431

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC
• IUPAC Name: (7S,8S,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
• InChIKey: LBJCUHLNHSKZBW-LZJOCLMNSA-N
• INCHI: 1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1
• Isómeros SMILES: COC[C@H]1CC2=CC(=C3C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC
• PubChem CID: 71749431
• Peso molecular: 430.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Aryltetralin lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Aryltetralin lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryltetralin lignans
• Alternative Parents: Tetralins Dimethoxybenzenes Benzodioxoles Phenoxy compounds Anisoles Alkyl aryl ethers Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-aryltetralin lignan - Tetralin - Dimethoxybenzene - O-dimethoxybenzene - Benzodioxole - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Acetal - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin 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

Propiedades químicas y físicas

• Peso molecular: 430.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 430.199 Da
• Monoisotopic Mass: 430.199 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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