Garjasmin - ≥98% , CAS No.144868-43-9

CAS: 144868-43-9 Cat. No.: G1012340 PubChem CID: 11138761

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

COC(=O)C1=COC2C3C1C=CC3(CO2)O

IUPAC Name

methyl (1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate

InChIKey

PYJMOWDBOPKFBI-SSQAQTMGSA-N

INCHI

1S/C11H12O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-4,6,8,10,13H,5H2,1H3/t6-,8-,10-,11-/m1/s1

異性体SMILES

COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@]3(CO2)O

PubChem CID

11138761

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoids and derivatives
• Alternative Parents: Furopyrans Pyrans Vinylogous esters Tertiary alcohols Oxolanes Methyl esters Furans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid-skeleton - Furopyran - Pyran - Furan - Oxolane - Tertiary alcohol - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• 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

• 分子量: 224.210 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 224.068 Da
• Monoisotopic Mass: 224.068 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 399.000
• 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