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

C19H29ClINO6 — CID 19801101

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

[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 19801101) has the molecular formula C19H29ClINO6 and a molecular weight of 529.80 g/mol. Its IUPAC name is [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.

Molecular Properties

• Compound Name: [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
• PubChem CID: 19801101
• Molecular Formula: C19H29ClINO6
• Molecular Weight: 529.80 g/mol
• Exact Mass: 529.07
• IUPAC Name: [4-hydroxy-4-(iodomethyl)-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)(CI)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C19H29ClINO6/c1-11(2)5-6-13-18(3,28-13)16-15(26-4)12(7-8-19(16,25)10-21)27-17(24)22-14(23)9-20/h5,12-13,15-16,25H,6-10H2,1-4H3,(H,22,23,24)
• InChIKey: TUDGSYNILHUNOX-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

The IUPAC name of [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (CID 19801101) is [4-hydroxy-4-(iodomethyl)-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-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?

The canonical SMILES for [4-hydroxy-4-(iodomethyl)-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)(CI)C1C1(C)OC1CC=C(C)C.

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

The InChIKey is TUDGSYNILHUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClINO6/c1-11(2)5-6-13-18(3,28-13)16-15(26-4)12(7-8-19(16,25)10-21)27-17(24)22-14(23)9-20/h5,12-13,15-16,25H,6-10H2,1-4H3,(H,22,23,24).

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

[4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate has a molecular weight of 529.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-4-(iodomethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 19801101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).