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

C25H34ClNO7S — CID 19800988

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

[4-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 19800988) has the molecular formula C25H34ClNO7S and a molecular weight of 528.07 g/mol. Its IUPAC name is [4-(benzenesulfinylmethyl)-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-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
• PubChem CID: 19800988
• Molecular Formula: C25H34ClNO7S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.17
• IUPAC Name: [4-(benzenesulfinylmethyl)-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)c2ccccc2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C25H34ClNO7S/c1-16(2)10-11-19-24(3,34-19)22-21(32-4)18(33-23(29)27-20(28)14-26)12-13-25(22,30)15-35(31)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29)
• InChIKey: AOEGBFLECFJAOV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(benzenesulfinylmethyl)-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-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (CID 19800988) is [4-(benzenesulfinylmethyl)-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-(benzenesulfinylmethyl)-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-(benzenesulfinylmethyl)-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)c2ccccc2)C1C1(C)OC1CC=C(C)C.

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

The InChIKey is AOEGBFLECFJAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO7S/c1-16(2)10-11-19-24(3,34-19)22-21(32-4)18(33-23(29)27-20(28)14-26)12-13-25(22,30)15-35(31)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-(benzenesulfinylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

[4-(benzenesulfinylmethyl)-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 528.07 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzenesulfinylmethyl)-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 19800988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).