Cyclocalopin A

Base Information

• Chemical Name: Cyclocalopin A
• CAS No.: 486430-94-8
• Molecular Formula: C15H20O6
• Molecular Weight: 296.31600
• DSSTox Substance ID: DTXSID801100112
• Nikkaji Number: J1.803.061F
• Wikidata: Q72459450
• ChEMBL ID: CHEMBL4166686
• Mol file: 486430-94-8.mol

Synonyms:Cyclocalopin A;486430-94-8;(2R,3S,3Ar,4S,6'S,7aS)-2,6'-dihydroxy-2,2',4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione;CHEMBL4166686;CHEBI:174819;DTXSID801100112;Spiro[4-cyclohexene-1,3'(3'aH)-[2H]furo[2,3-c]pyran]-3,7'(7'aH)-dione, 4',5'-dihydro-2,2'-dihydroxy-2',4,4'-trimethyl-, (1R,2R,2'S,3'aS,4'R,7'aR)-rel-(-)-;AKOS032962307;FS-9927;(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2,2',4-trimethylspiro[3a,4,5,7a-tetrahydrouro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione;rel-(-)-(1S,2'R,3'aR,4'S,6S,7'aS)-3'a,4',5',7'a-Tetrahydro-2',6-dihydroxy-2',4,4'-trimethylspiro[3-cyclohexene-1,3'(2'H)-[7H]furo[2,3-c]pyran]-5,7'-dione

Chemical Property of Cyclocalopin A

Chemical Property:

• Boiling Point: 541.7±50.0 °C(Predicted)
• PKA: 11.98±0.70(Predicted)
• PSA: 93.06000
• Density: 1.36±0.1 g/cm3(Predicted)
• LogP: 0.16920
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 296.12598835
• Heavy Atom Count: 21
• Complexity: 540

Purity/Quality:

98%min ^*data from raw suppliers

CyclocalopinA ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1COC(=O)C2C1C3(CC=C(C(=O)C3O)C)C(O2)(C)O
• Isomeric SMILES: C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]3(CC=C(C(=O)[C@H]3O)C)[C@](O2)(C)O