Zedoarofuran , CAS No.213833-34-2

CAS: 213833-34-2 Cat. No.: Z952157 PubChem CID: 11054546

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
• IUPAC Name: (4aS,5R,8S,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
• InChIKey: QXEXMTIZXNCRJO-BSLXNSKLSA-N
• INCHI: 1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15+/m0/s1
• Isómeros SMILES: CC1=COC2=C1C(=O)[C@@H]3[C@](CC[C@@H]([C@]3(C2)C)O)(C)O
• PubChem CID: 11054546

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Naphthofurans Benzofurans Aryl alkyl ketones Tertiary alcohols Heteroaromatic compounds Furans Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoeremophilane sesquiterpenoid - Naphthofuran - Benzofuran - Aryl ketone - Aryl alkyl ketone - Cyclic alcohol - Furan - Tertiary alcohol - Heteroaromatic compound - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 264.320 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 264.136 Da
• Monoisotopic Mass: 264.136 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 409.000
• 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