(-)-Corey lactone benzoate - ≥98% , CAS No.39746-00-4

CAS: 39746-00-4 Cat. No.: C102253 分子式: C₁₅H₁₆O₅ 分子量: 276.29 EC番号: 254-615-6

GRADE & PURITY ≥98%

Synonyms

C2605 | (1S,5R,6S,7R)-6-hydroxymethyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one | (3aR,4S,5R,6aS)-(-)-5-(benzoyloxy)-hexahydro-4(-hydroxymethyl)-2H-cyclopenta[b]furan-2-one | Corey lactone benzoate | (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-c

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

C2605 | (1S,5R,6S,7R)-6-hydroxymethyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one | (3aR,4S,5R,6aS)-(-)-5-(benzoyloxy)-hexahydro-4(-hydroxymethyl)-2H-cyclopenta[b]furan-2-one | Corey lactone benzoate | (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-c

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488192275

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488192275

カノニカル・スマイル

C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)CO

IUPAC Name

[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

InChIKey

OBRRYUZUDKVCOO-FVCCEPFGSA-N

INCHI

1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1

異性体SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)CO

WGKドイツ

3

分子量

276.29

Reaxy-Rn

32881130

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32881130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Gamma butyrolactones Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

化学的性質と物理的性質

• 比旋光度［α］: -75° (C=1,CHCl3)
• 融点（°C）: 116-120°C
• 分子量: 276.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 276.1 Da
• Monoisotopic Mass: 276.1 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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