[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-pyrrolidin-1-ylethyl)carbamate

C54H102N2O8Si3 — CID 91519212

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-pyrrolidin-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-pyrrolidin-1-ylethyl)carbamate (PubChem CID 91519212) has the molecular formula C54H102N2O8Si3 and a molecular weight of 991.67 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-pyrrolidin-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-pyrrolidin-1-ylethyl)carbamate
• PubChem CID: 91519212
• Molecular Formula: C54H102N2O8Si3
• Molecular Weight: 991.67 g/mol
• Exact Mass: 990.69
• 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-pyrrolidin-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)CCN2CCCC2)C=CC1C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C54H102N2O8Si3/c1-17-47(63-66(21-5,22-6)23-7)45(14)52-49(59-52)41-54(15,64-67(24-8,25-9)26-10)35-29-30-43(12)51-44(13)32-34-48(60-53(58)55(16)38-39-56-36-27-28-37-56)42(11)31-33-46(40-50(57)61-51)62-65(18-2,19-3)20-4/h29-30,32,34-35,42,44-49,51-52H,17-28,31,33,36-41H2,1-16H3
• InChIKey: ZLPGABBGDXMLEP-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 99.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.67
LogP ≤ 5	13.71
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-pyrrolidin-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-pyrrolidin-1-ylethyl)carbamate (CID 91519212) 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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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)CCN2CCCC2)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-pyrrolidin-1-ylethyl)carbamate?

The InChIKey is ZLPGABBGDXMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N2O8Si3/c1-17-47(63-66(21-5,22-6)23-7)45(14)52-49(59-52)41-54(15,64-67(24-8,25-9)26-10)35-29-30-43(12)51-44(13)32-34-48(60-53(58)55(16)38-39-56-36-27-28-37-56)42(11)31-33-46(40-50(57)61-51)62-65(18-2,19-3)20-4/h29-30,32,34-35,42,44-49,51-52H,17-28,31,33,36-41H2,1-16H3.

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-pyrrolidin-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-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 991.67 g/mol, XLogP of 13.71, 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-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 91519212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).