8-Geranyloxy-5,7-dimethoxycoumarin , CAS No.1228175-65-2

CAS: 1228175-65-2 Cat. No.: G967419 PubChem CID: 71307366

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CCCC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C)C
• IUPAC Name: 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5,7-dimethoxychromen-2-one
• InChIKey: UFGXRHHXLABPNI-RVDMUPIBSA-N
• INCHI: 1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-21-18(24-5)13-17(23-4)16-9-10-19(22)26-20(16)21/h7,9-11,13H,6,8,12H2,1-5H3/b15-11+
• Isomeric SMILES: CC(=CCC/C(=C/COC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)/C)C
• PubChem CID: 71307366
• MeSH Entry Terms: 8-geranyloxy-5,7-dimethoxycoumarin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Coumarins and derivatives Bicyclic monoterpenoids Aromatic monoterpenoids 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Coumarin - Aromatic monoterpenoid - Benzopyran - Bicyclic monoterpenoid - Monoterpenoid - 1-benzopyran - Anisole - Phenol ether - Pyranone - Alkyl aryl ether - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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: 358.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 358.178 Da
• Monoisotopic Mass: 358.178 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 559.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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