(R)-Bromoenol lactone , CAS No.478288-90-3

CAS: 478288-90-3 Cat. No.: R1282411 Molecular Weight: 317.18

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C/C(=C\Br)/OC(=O)[C@H]1C2=CC=CC3=CC=CC=C32
• IUPAC Name: (3R,6E)-6-(bromomethylidene)-3-naphthalen-1-yloxan-2-one
• InChIKey: BYUCSFWXCMTYOI-HBIYDYFMSA-N
• INCHI: 1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+/t15-/m1/s1
• Molecular Weight: 317.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Delta valerolactones Oxanes Enol esters Vinyl bromides Oxacyclic compounds Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Delta valerolactone - Delta_valerolactone - Oxane - Enol ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Bromoalkene - Monocarboxylic acid or derivatives - Haloalkene - Organoheterocyclic compound - Vinyl bromide - Vinyl halide - Organic oxygen compound - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 317.180 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 316.01 Da
• Monoisotopic Mass: 316.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1