[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate

C55H104N2O8Si3 — CID 90874937

About [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate

[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate (PubChem CID 90874937) has the molecular formula C55H104N2O8Si3 and a molecular weight of 1005.70 g/mol. Its IUPAC name is [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate
• PubChem CID: 90874937
• Molecular Formula: C55H104N2O8Si3
• Molecular Weight: 1005.70 g/mol
• Exact Mass: 1004.71
• IUPAC Name: [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate
• SMILES: CCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)C(OC(=O)N(C)CCN2CCCCC2)C=CC1C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C55H104N2O8Si3/c1-17-48(64-67(21-5,22-6)23-7)46(14)53-50(60-53)42-55(15,65-68(24-8,25-9)26-10)36-30-31-44(12)52-45(13)33-35-49(61-54(59)56(16)39-40-57-37-28-27-29-38-57)43(11)32-34-47(41-51(58)62-52)63-66(18-2,19-3)20-4/h30-31,33,35-36,43,45-50,52-53H,17-29,32,34,37-42H2,1-16H3
• InChIKey: XFYFJPVRAYNNSR-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 99.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.70
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate?

The IUPAC name of [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate (CID 90874937) is [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate.

What is the SMILES notation for [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate?

The canonical SMILES for [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate is CCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)C(OC(=O)N(C)CCN2CCCCC2)C=CC1C)O[Si](CC)(CC)CC.

What is the InChIKey of [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate?

The InChIKey is XFYFJPVRAYNNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104N2O8Si3/c1-17-48(64-67(21-5,22-6)23-7)46(14)53-50(60-53)42-55(15,65-68(24-8,25-9)26-10)36-30-31-44(12)52-45(13)33-35-49(61-54(59)56(16)39-40-57-37-28-27-29-38-57)43(11)32-34-47(41-51(58)62-52)63-66(18-2,19-3)20-4/h30-31,33,35-36,43,45-50,52-53H,17-29,32,34,37-42H2,1-16H3.

What are the key properties of [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate?

[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate has a molecular weight of 1005.70 g/mol, XLogP of 14.10, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate is sourced from PubChem (CID 90874937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).