Sarracenin , CAS No.59653-37-1

CAS: 59653-37-1 Cat. No.: S981141 PubChem CID: 427877

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C2C3CC(O1)OC2OC=C3C(=O)OC
• IUPAC Name: methyl 9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
• InChIKey: QGBCGMGBGAHJIT-UHFFFAOYSA-N
• INCHI: 1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3
• Isomeric SMILES: CC1C2C3CC(O1)OC2OC=C3C(=O)OC
• Alternate CAS: 59653-37-1
• PubChem CID: 427877
• NSC Number: 224069

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: Oxanes Vinylogous esters Methyl esters Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Meta-dioxane - Oxane - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Carboxylic acid ester - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

Chemical and Physical Properties

• Molecular Weight: 226.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 226.084 Da
• Monoisotopic Mass: 226.084 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1