(S)-5-Allyl-2-oxabicyclo[3.3.0]oct-8-ene - ≥98%(GC) , CAS No.1052236-86-8

CAS: 1052236-86-8 Cat. No.: S161156 Molecular Weight: 150.22 EC Number: 805-735-8 PubChem CID: 57372770

GRADE & PURITY ≥98%(GC)

Synonyms

(S)-5-Allyl-2-oxabicyclo[3.3.0]oct-8-ene | 1052236-86-8 | AKOS028109774 | D88492 | (S)-3a-Allyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan | SCHEMBL16468321 | (3aS)-3a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]furan | (S)-5-Allyl-2-oxabicyclo[3.3.0]oct-8-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Widely applicable for alcohols and thiols which have been hard to be chiral-resolved with existing methods. Enabling to reduce production costs because of easy recovery.

Specifications

Synonyms

(S)-5-Allyl-2-oxabicyclo[3.3.0]oct-8-ene | 1052236-86-8 | AKOS028109774 | D88492 | (S)-3a-Allyl-3, 3a, 4, 5-tetrahydro-2H-cyclopenta[b]furan | SCHEMBL16468321 | (3aS)-3a-prop-2-enyl-2, 3, 4, 5-tetrahydrocyclopenta[b]furan | (S)-5-Allyl-2-oxabicyclo[3.3.0]oct-8-

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C=CCC12CCC=C1OCC2
• IUPAC Name: (3aS)-3a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]furan
• InChIKey: WBRYUDKSKFXYOD-SNVBAGLBSA-N
• INCHI: 1S/C10H14O/c1-2-5-10-6-3-4-9(10)11-8-7-10/h2,4H,1,3,5-8H2/t10-/m1/s1
• Isomeric SMILES: C=CC[C@]12CCC=C1OCC2
• WGK Germany: 3
• PubChem CID: 57372770
• Molecular Weight: 150.22
• Reaxy-Rn: 11199331

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxocins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxocins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxocins
• Alternative Parents: Oxolanes Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxocin - Oxolane - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxocins. These are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven 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

• Sensitivity: air sensitive
• Refractive Index: n20/D 1.497
• Specific Rotation[α]: 106° (C=1,MeOH)
• Flash Point(°F): 74°C(lit.)
• Flash Point(°C): 74°C(lit.)
• Molecular Weight: 150.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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