[4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium

C25H39ClNO6S+ — CID 19801038

About [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium

[4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium (PubChem CID 19801038) has the molecular formula C25H39ClNO6S+ and a molecular weight of 517.11 g/mol. Its IUPAC name is [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium.

Molecular Properties

• Compound Name: [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium
• PubChem CID: 19801038
• Molecular Formula: C25H39ClNO6S+
• Molecular Weight: 517.11 g/mol
• Exact Mass: 516.22
• IUPAC Name: [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium
• SMILES: C=CC[S+](CC=C)CC1(O)CCC(OC(=O)NC(=O)CCl)C(OC)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C25H38ClNO6S/c1-7-13-34(14-8-2)16-25(30)12-11-18(32-23(29)27-20(28)15-26)21(31-6)22(25)24(5)19(33-24)10-9-17(3)4/h7-9,18-19,21-22,30H,1-2,10-16H2,3-6H3/p+1
• InChIKey: ZFMILWFRDBTULY-UHFFFAOYSA-O
• XLogP: 3.51
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.11
LogP ≤ 5	3.51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium?

The IUPAC name of [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium (CID 19801038) is [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium.

What is the SMILES notation for [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium?

The canonical SMILES for [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium is C=CC[S+](CC=C)CC1(O)CCC(OC(=O)NC(=O)CCl)C(OC)C1C1(C)OC1CC=C(C)C.

What is the InChIKey of [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium?

The InChIKey is ZFMILWFRDBTULY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H38ClNO6S/c1-7-13-34(14-8-2)16-25(30)12-11-18(32-23(29)27-20(28)15-26)21(31-6)22(25)24(5)19(33-24)10-9-17(3)4/h7-9,18-19,21-22,30H,1-2,10-16H2,3-6H3/p+1.

What are the key properties of [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium?

[4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium has a molecular weight of 517.11 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chloroacetyl)carbamoyloxy]-1-hydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium is sourced from PubChem (CID 19801038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).