AE-018/31863049 - ≥95% , CAS No.15775-87-8

CAS: 15775-87-8 Cat. No.: A1315641 Formula: C₄₀H₃₄O₄ Peso molecolare: 578.7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)C(CC(=O)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5
• IUPAC Name: 3-[4-(1,5-dioxo-1,5-diphenylpentan-3-yl)phenyl]-1,5-diphenylpentane-1,5-dione
• InChIKey: JKCHWZHCGSLJSM-UHFFFAOYSA-N
• INCHI: 1S/C40H34O4/c41-37(31-13-5-1-6-14-31)25-35(26-38(42)32-15-7-2-8-16-32)29-21-23-30(24-22-29)36(27-39(43)33-17-9-3-10-18-33)28-40(44)34-19-11-4-12-20-34/h1-24,35-36H,25-28H2
• Peso molecolare: 578.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Retro-dihydrochalcones Alkyl-phenylketones Butyrophenones Monocyclic monoterpenoids Aromatic monoterpenoids Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norlignan skeleton - Retro-dihydrochalcone - Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 578.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 578.246 Da
• Monoisotopic Mass: 578.246 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 781.000
• 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