Dehydroperilloxin , CAS No.263241-09-4

CAS: 263241-09-4 Cat. No.: D935279 PubChem CID: 10084612

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC2=CC(=C3C=COC=CC3=C2O1)OC)O
• IUPAC Name: 2-(5-methoxyfuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol
• InChIKey: KXZSEWYHQCKWLI-UHFFFAOYSA-N
• INCHI: 1S/C16H16O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-9,17H,1-3H3
• Isomeric SMILES: CC(C)(C1=CC2=CC(=C3C=COC=CC3=C2O1)OC)O
• PubChem CID: 10084612

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxepines
• Alternative Parents: Benzofurans Anisoles Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds Furans Oxacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxepine - Benzofuran - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Furan - Heteroaromatic compound - Ether - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).
• 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: 272.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.105 Da
• Monoisotopic Mass: 272.105 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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