Curcumenol - analytical standard , CAS No.19431-84-6

CAS: 19431-84-6 Cat. No.: C305297 Formule: C₁₅H₂₂O₂ Poids moléculaire: 234.334

GRADE & PURITY Analytical standard

Synonyms

HMS3885G10 | CCG-266822 | AKOS030529143 | 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)- | AC-34181 | Q-100237 | BRN 3094585 | Curcumenol | AS-76068 | 5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

HMS3885G10 | CCG-266822 | AKOS030529143 | 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)- | AC-34181 | Q-100237 | BRN 3094585 | Curcumenol | AS-76068 | 5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Analytical standard

Type d'action

INHIBITOR

Noms et identifiants

Pubchem Sid

508816491

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816491

Sourires canoniques

CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O

IUPAC Name

(1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol

InChIKey

ISFMXVMWEWLJGJ-NZBPQXDJSA-N

INCHI

1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1

Isomères SMILES

C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O

Poids moléculaire

234.334

Reaxy-Rn

3094585

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3094585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Pyrans Tetrahydrofurans Hemiacetals Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Pyran - Tetrahydrofuran - Hemiacetal - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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

Propriétés chimiques et physiques

• Point d'éclair (°C): 146.7℃
• Point d'ébullition (°C): 349.3℃ at 760 mmHg
• Poids moléculaire: 234.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 234.162 Da
• Monoisotopic Mass: 234.162 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 430.000
• 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