(3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one

Base Information

• Chemical Name: (3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one
• CAS No.: 85539-98-6
• Molecular Formula: C₁₅H₂₂O₂S₂
• Molecular Weight: 298.47
• NSC Number: 624522
• DSSTox Substance ID: DTXSID201104130
• ChEMBL ID: CHEMBL2000409

Synonyms:NSC624522;CHEMBL2000409;DTXSID201104130;NSC-624522;NCI60_007442;85539-98-6;rel-(7'R,8'R,8'aS)-2',3',6',7',8',8'a-Hexahydro-8'-(hydroxymethyl)-7'-methylspiro[1,3-dithiane-2,1'(5'H)-naphthalen]-5'-one

Chemical Property of (3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 298.10612229
• Heavy Atom Count: 19
• Complexity: 399

Purity/Quality:

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CC1CC(=O)C2=CCCC3(C2C1CO)SCCCS3
• Isomeric SMILES: C[C@H]1CC(=O)C2=CCCC3([C@@H]2[C@H]1CO)SCCCS3

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