Inhoffen Lythgoe Diol - ≥98% , CAS No.64190-52-9

CAS: 64190-52-9 Cat. No.: I340677 Formule: C₁₃H₂₄O₂ Poids moléculaire: 212.33

GRADE & PURITY ≥98%

Synonyms

Calcitriol Impurity 4 | (1R,3aR,4S,7aR)-1-((S)-1-hydroxypropan-2-yl)-7a-methyloctahydro-1H-inden-4-ol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Inhoffen Lythgoe Diol is a key intermediate for the preparation of Vitamin D metabolites and analogs.

Specifications

Synonymes

Calcitriol Impurity 4 | (1R,3aR,4S,7aR)-1-((S)-1-hydroxypropan-2-yl)-7a-methyloctahydro-1H-inden-4-ol

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528764953

Sourires canoniques

CC(CO)C1CCC2C1(CCCC2O)C

IUPAC Name

(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

InChIKey

FUBPRYXDIHQLGH-NAWOPXAZSA-N

INCHI

1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10-,11+,12+,13-/m1/s1

Isomères SMILES

C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C

Poids moléculaire

212.33

Reaxy-Rn

3234924

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3234924&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic alcohols and derivatives
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cyclic alcohol - Secondary alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
• 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

Cibles associées (humaines)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Chloroform
• Poids moléculaire: 212.330 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 212.178 Da
• Monoisotopic Mass: 212.178 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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