[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

C25H34ClNO8S — CID 86746495

About [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 86746495) has the molecular formula C25H34ClNO8S and a molecular weight of 544.07 g/mol. Its IUPAC name is [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.

Molecular Properties

• Compound Name: [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
• PubChem CID: 86746495
• Molecular Formula: C25H34ClNO8S
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.17
• IUPAC Name: [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
• SMILES: COC1C(OC(=O)NC(=O)CCl)CCC(O)(CS(=O)(=O)c2ccccc2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C25H34ClNO8S/c1-16(2)10-11-19-24(3,35-19)22-21(33-4)18(34-23(29)27-20(28)14-26)12-13-25(22,30)15-36(31,32)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29)
• InChIKey: VJVURRZTZZRRGL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

The IUPAC name of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (CID 86746495) is [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.

What is the SMILES notation for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

The canonical SMILES for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is COC1C(OC(=O)NC(=O)CCl)CCC(O)(CS(=O)(=O)c2ccccc2)C1C1(C)OC1CC=C(C)C.

What is the InChIKey of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

The InChIKey is VJVURRZTZZRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO8S/c1-16(2)10-11-19-24(3,35-19)22-21(33-4)18(34-23(29)27-20(28)14-26)12-13-25(22,30)15-36(31,32)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29).

What are the key properties of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate has a molecular weight of 544.07 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 86746495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).