Isosalvipuberulin , CAS No.115321-32-9

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

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC1=C2C=CCC3=C(C2=CC4=C1[C@@H](OC4=O)C5=COC=C5)COC3=O
• 代替CAS番号: 115321-32-9
• PubChem CID: 189288

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

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.