(1S,5R)-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one - ≥99% , CAS No.96847-53-9

CAS: 96847-53-9 Cat. No.: S305042 Molecular Weight: 174.19 EC Number: 805-615-5 PubChem CID: 10910062

GRADE & PURITY ≥99%

Synonyms

WZGFIZUMKYUMRN-GXSJLCMTSA-N | 3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl-, (1S,5R)- | DS-9458 | AC-5323 | SCHEMBL2116916 | (1S,5R)-rel-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one | (1S,5R)-1-Phenyl-3-oxa-bicyclo[3.1.0]hexan-2-one | (1S,5R)-1-Phenyl-3-oxabicyclo

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

WZGFIZUMKYUMRN-GXSJLCMTSA-N | 3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl-, (1S, 5R)- | DS-9458 | AC-5323 | SCHEMBL2116916 | (1S, 5R)-rel-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one | (1S, 5R)-1-Phenyl-3-oxa-bicyclo[3.1.0]hexan-2-one | (1S, 5R)-1-Phenyl-3-oxabicyclo

Specifications & Purity

≥99%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C2C1(C(=O)OC2)C3=CC=CC=C3
• IUPAC Name: (1S,5R)-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
• InChIKey: WZGFIZUMKYUMRN-GXSJLCMTSA-N
• INCHI: 1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-,11+/m0/s1
• Isomeric SMILES: C1[C@@H]2[C@]1(C(=O)OC2)C3=CC=CC=C3
• PubChem CID: 10910062
• Molecular Weight: 174.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Oxanes Gamma butyrolactones Benzene and substituted derivatives Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Delta valerolactone - Delta_valerolactone - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Oxane - Oxolane - Carboxylic acid ester - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• 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: 174.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 174.068 Da
• Monoisotopic Mass: 174.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• 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