Isovaltrate

Base Information

• Chemical Name: Isovaltrate
• CAS No.: 31078-10-1
• Molecular Formula: C22H30 O8
• Molecular Weight: 422.48
• European Community (EC) Number: 250-454-0
• DSSTox Substance ID: DTXSID80185026
• Nikkaji Number: J18.892A
• Wikidata: Q27149798
• Metabolomics Workbench ID: 129431
• ChEMBL ID: CHEMBL249657
• Mol file: 31078-10-1.mol

Synonyms:Isovaltrate;31078-10-1;EINECS 250-454-0;CHEBI:80745;(1S-(1alpha,6alpha,7beta,7aalpha))-6-Acetoxy-6,7a-dihydro-4-((isovaleryloxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl isovalerate;((1S,2'R,6S,7aS)-6-Acetoxy-1-((3-methylbutanoyl)oxy)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl)methyl 3-methylbutanoate;[1S-(1alpha,6alpha,7beta,7aalpha)]-6-acetoxy-6,7a-dihydro-4-[(isovaleryloxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl isovalerate;Isovaltrate/valtrate;CHEMBL249657;DTXSID80185026;[(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate;LS-46345;Q27149798;Butanoic acid, 3-methyl-, 6-(acetyloxy)-6,7a-dihydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, (1S-(1alpha,6alpha,7beta,7aalpha))-

Chemical Property of Isovaltrate

Chemical Property:

• Boiling Point: 525.9°Cat760mmHg
• Flash Point: 226.5°C
• PSA: 100.66000
• Density: 1.22g/cm³
• LogP: 2.66210
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 422.19406791
• Heavy Atom Count: 30
• Complexity: 765

Purity/Quality:

99%, ^*data from raw suppliers

Isovaltrate/valtrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)OCC1=COC(C2C1=CC(C23CO3)OC(=O)C)OC(=O)CC(C)C
• Isomeric SMILES: CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C