Secoxyloganin methyl ester - ≥98% , CAS No.74713-15-8

CAS: 74713-15-8 Cat. No.: S981867 PubChem CID: 14105070

GRAU & PUREZA ≥98%

Storage

Room temperature

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

COC(=O)CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C

IUPAC Name

methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

InChIKey

MPCHHOVJEMEKKG-VPNMNMBESA-N

INCHI

1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1

SMILES isoméricas

COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C

PubChem CID

14105070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: O-glycosyl compounds Iridoids and derivatives Monocyclic monoterpenoids Sugar acids and derivatives Dicarboxylic acids and derivatives Oxanes Monosaccharides Vinylogous esters Enoate esters Methyl esters Secondary alcohols Acetals Polyols Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Terpene glycoside - Glycosyl compound - Secoiridoid-skeleton - O-glycosyl compound - Monocyclic monoterpenoid - Monoterpenoid - Sugar acid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Vinylogous ester - Enoate ester - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Primary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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

Propriedades químicas e físicas

• Peso molecular: 418.400 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 418.148 Da
• Monoisotopic Mass: 418.148 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 74713-15-8. InChIKey MPCHHOVJEMEKKG-VPNMNMBESA-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.