(1S,6R)-3,3,7,7-tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one - ≥95% , CAS No.14087-70-8

CAS: 14087-70-8 Cat. No.: S977563 PubChem CID: 2724747

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CC2C(C2(C)C)C(=O)O1)C
• IUPAC Name: (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
• InChIKey: XAKBEOUVVTWXNF-BQBZGAKWSA-N
• INCHI: 1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
• Isomeric SMILES: CC1(C[C@H]2[C@H](C2(C)C)C(=O)O1)C
• Alternate CAS: 14087-70-8,74411-65-7
• PubChem CID: 2724747

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lactones
• Alternative Parents: Oxepanes Delta valerolactones Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Caprolactone - Delta valerolactone - Delta_valerolactone - Oxepane - Oxane - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
• 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: 168.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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