Torilin - ≥95% , CAS No.13018-10-5

CAS: 13018-10-5 Cat. No.: T1307806 PubChem CID: 6450226

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C
• IUPAC Name: [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
• InChIKey: IQWVFAXBJQKUDH-TXCQZRSTSA-N
• INCHI: 1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
• 異性体SMILES: C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)C
• 代替CAS番号: 13018-10-5,26296-53-7
• PubChem CID: 6450226
• MeSH用語: 8,11-dihydroxy-8-angeloyl-11-acetyl-4-guaien-3-one;torilin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Enoate esters Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Cyclic ketone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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: 376.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 376.225 Da
• Monoisotopic Mass: 376.225 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 697.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 13018-10-5. InChIKey IQWVFAXBJQKUDH-TXCQZRSTSA-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.