Viteralone - ≥98% , CAS No.87440-75-3

CAS: 87440-75-3 Cat. No.: V957058 PubChem CID: 91885228

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C=O
• IUPAC Name: (5S)-4,5-dimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-3-carbaldehyde
• InChIKey: CTWSYQBTROEFSB-QMMMGPOBSA-N
• INCHI: 1S/C15H14O3/c1-8-3-4-12(17)11-5-13-15(9(2)14(8)11)10(6-16)7-18-13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
• Isomeric SMILES: C[C@H]1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C=O
• PubChem CID: 91885228

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Naphthofurans Tetralins Benzofurans Aryl alkyl ketones Aryl-aldehydes Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoeremophilane sesquiterpenoid - Naphthofuran - Tetralin - Benzofuran - Aryl alkyl ketone - Aryl ketone - Aryl-aldehyde - Benzenoid - Furan - Heteroaromatic compound - Ketone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.
• 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: 242.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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