Caespitol

Base Information

• Chemical Name: Caespitol
• CAS No.: 50656-64-9
• Molecular Formula: C15H25Br2ClO2
• Molecular Weight: 432.62
• ChEMBL ID: CHEMBL500561
• DSSTox Substance ID: DTXSID80558791
• Metabolomics Workbench ID: 139544
• Nikkaji Number: J10.334I
• Wikidata: Q27154910
• Mol file: 50656-64-9.mol

Synonyms:Caespitol;50656-64-9;CHEBI:80937;(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol;CHEMBL500561;DTXSID80558791;C17111;Q27154910

Chemical Property of Caespitol

Chemical Property:

• PSA: 29.46000
• LogP: 4.62950
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 431.98893
• Heavy Atom Count: 20
• Complexity: 379

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(CC(C(O1)(C)C2CCC(C(C2)Br)(C)Cl)O)Br)C
• Isomeric SMILES: C[C@@]1(CC[C@@H](C[C@@H]1Br)[C@@]2([C@@H](C[C@H](C(O2)(C)C)Br)O)C)Cl

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