[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide

C21H35ClINO6S — CID 10077164

About [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide

[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide (PubChem CID 10077164) has the molecular formula C21H35ClINO6S and a molecular weight of 591.94 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide
• PubChem CID: 10077164
• Molecular Formula: C21H35ClINO6S
• Molecular Weight: 591.94 g/mol
• Exact Mass: 591.09
• IUPAC Name: [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide
• SMILES: CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@](O)(C[S+](C)C)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[I-]
• InChI: InChI=1S/C21H34ClNO6S.HI/c1-13(2)7-8-15-20(3,29-15)18-17(27-4)14(28-19(25)23-16(24)11-22)9-10-21(18,26)12-30(5)6;/h7,14-15,17-18,26H,8-12H2,1-6H3;1H/t14-,15-,17-,18-,20+,21+;/m1./s1
• InChIKey: SNHVULAQPIDVGE-MYWIGKKBSA-N
• XLogP: -0.60
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.94
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide?

The IUPAC name of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide (CID 10077164) is [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide.

What is the SMILES notation for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide?

The canonical SMILES for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide is CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@](O)(C[S+](C)C)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.[I-].

What is the InChIKey of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide?

The InChIKey is SNHVULAQPIDVGE-MYWIGKKBSA-N. The full InChI is InChI=1S/C21H34ClNO6S.HI/c1-13(2)7-8-15-20(3,29-15)18-17(27-4)14(28-19(25)23-16(24)11-22)9-10-21(18,26)12-30(5)6;/h7,14-15,17-18,26H,8-12H2,1-6H3;1H/t14-,15-,17-,18-,20+,21+;/m1./s1.

What are the key properties of [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide?

[(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide has a molecular weight of 591.94 g/mol, XLogP of -0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R)-4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-dimethylsulfanium iodide is sourced from PubChem (CID 10077164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).