Eleutherol - ≥99% , CAS No.480-00-2

CAS: 480-00-2 Cat. No.: E1334061 PubChem CID: 120697

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
• IUPAC Name: (3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one
• InChIKey: KNLHGXVYZRQSJZ-SSDOTTSWSA-N
• INCHI: 1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
• Isomeric SMILES: C[C@@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
• Alternate CAS: 480-00-2
• PubChem CID: 120697
• MeSH Entry Terms: eleutherol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Naphthols and derivatives Phthalides Benzofuranones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - 1-naphthol - Isobenzofuranone - Benzofuranone - Naphthalene - Phthalide - Isocoumaran - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Chemical and Physical Properties

• Molecular Weight: 244.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 244.074 Da
• Monoisotopic Mass: 244.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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