ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate - ≥97% , CAS No.365997-31-5

CAS: 365997-31-5 Cat. No.: E633711 Molecular Weight: 170.21 PubChem CID: 57416186

GRADE & PURITY ≥97%

Synonyms

DTXSID40725866 | (1S,3S,6R)-Ethyl7-oxabicyclo[4.1.0]heptane-3-carboxylate | A874320 | BS-42876 | (1S, 3S, 6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid ethyl ester | SCHEMBL765159 | Ethyl(1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate | ethyl (1R,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40725866 | (1S, 3S, 6R)-Ethyl7-oxabicyclo[4.1.0]heptane-3-carboxylate | A874320 | BS-42876 | (1S, 3S, 6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid ethyl ester | SCHEMBL765159 | Ethyl(1S, 3S, 6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate | ethyl (1R, 4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCC2C(C1)O2
• IUPAC Name: ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
• InChIKey: ALEAMASTTOYSRW-RNJXMRFFSA-N
• INCHI: 1S/C9H14O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H]1CC[C@@H]2[C@H](C1)O2
• Alternate CAS: 365997-31-5
• PubChem CID: 57416186
• Molecular Weight: 170.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxepanes
• Alternative Parents: Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxepane - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
• 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: 170.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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