Isosalvipuberulin , CAS No.115321-32-9

CAS: 115321-32-9 Cat. No.: I1031958 PubChem CID: 189288

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CC1=C2C=CCC3=C(C2=CC4=C1C(OC4=O)C5=COC=C5)COC3=O

IUPAC Name

(13R)-13-(furan-3-yl)-11-methyl-4,14-dioxatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),8,10,12(16)-pentaene-5,15-dione

InChIKey

HIBSGIRHUQGFAD-SFHVURJKSA-N

INCHI

1S/C20H14O5/c1-10-12-3-2-4-13-16(9-24-19(13)21)14(12)7-15-17(10)18(25-20(15)22)11-5-6-23-8-11/h2-3,5-8,18H,4,9H2,1H3/t18-/m0/s1

Isómeros SMILES

CC1=C2C=CCC3=C(C2=CC4=C1[C@@H](OC4=O)C5=COC=C5)COC3=O

CAS alternativo

115321-32-9

PubChem CID

189288

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Dicarboxylic acids and derivatives Butenolides Benzenoids Heteroaromatic compounds Furans Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - 2-furanone - Dicarboxylic acid or derivatives - Benzenoid - Dihydrofuran - Furan - Heteroaromatic compound - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 334.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 334.084 Da
• Monoisotopic Mass: 334.084 Da
• Topological Polar Surface Area: 65.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 678.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 115321-32-9. InChIKey HIBSGIRHUQGFAD-SFHVURJKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.