S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate

C22H37NO10S — CID 123791618

About S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate

S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate (PubChem CID 123791618) has the molecular formula C22H37NO10S and a molecular weight of 507.60 g/mol. Its IUPAC name is S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
• PubChem CID: 123791618
• Molecular Formula: C22H37NO10S
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.21
• IUPAC Name: S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
• SMILES: CC(=O)NC1C2OCC(COCCOCCOCCOCCSC(C)=O)(O2)C2OC(C)(C)OC12
• InChI: InChI=1S/C22H37NO10S/c1-15(24)23-17-18-19(32-21(3,4)31-18)22(14-30-20(17)33-22)13-29-10-9-27-6-5-26-7-8-28-11-12-34-16(2)25/h17-20H,5-14H2,1-4H3,(H,23,24)
• InChIKey: XIVBYKFUHXAOAN-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?

The IUPAC name of S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate (CID 123791618) is S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?

The canonical SMILES for S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate is CC(=O)NC1C2OCC(COCCOCCOCCOCCSC(C)=O)(O2)C2OC(C)(C)OC12.

What is the InChIKey of S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?

The InChIKey is XIVBYKFUHXAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO10S/c1-15(24)23-17-18-19(32-21(3,4)31-18)22(14-30-20(17)33-22)13-29-10-9-27-6-5-26-7-8-28-11-12-34-16(2)25/h17-20H,5-14H2,1-4H3,(H,23,24).

What are the key properties of S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate?

S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 507.60 g/mol, XLogP of 0.48, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[2-[2-[(7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 123791618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).