2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate

C41H73NO9Si — CID 91323753

About 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate

2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate (PubChem CID 91323753) has the molecular formula C41H73NO9Si and a molecular weight of 752.12 g/mol. Its IUPAC name is 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate
• PubChem CID: 91323753
• Molecular Formula: C41H73NO9Si
• Molecular Weight: 752.12 g/mol
• Exact Mass: 751.51
• IUPAC Name: 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate
• SMILES: CCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(C(C)=CC=CC(C)CC2OC2C(C)C(CC)OC(=O)N(C)C)C(C)C=CC1O
• InChI: InChI=1S/C41H73NO9Si/c1-14-34(48-40(45)42(12)13)31(9)39-35(47-39)26-28(6)20-19-21-29(7)38-30(8)22-23-36(43)41(11,50-32(10)46-15-2)25-24-33(27-37(44)49-38)51-52(16-3,17-4)18-5/h19-23,28,30-36,38-39,43H,14-18,24-27H2,1-13H3
• InChIKey: SLCARHPOQWBQOH-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.12
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate?

The IUPAC name of 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate (CID 91323753) is 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate.

What is the SMILES notation for 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate?

The canonical SMILES for 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate is CCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(C(C)=CC=CC(C)CC2OC2C(C)C(CC)OC(=O)N(C)C)C(C)C=CC1O.

What is the InChIKey of 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate?

The InChIKey is SLCARHPOQWBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73NO9Si/c1-14-34(48-40(45)42(12)13)31(9)39-35(47-39)26-28(6)20-19-21-29(7)38-30(8)22-23-36(43)41(11,50-32(10)46-15-2)25-24-33(27-37(44)49-38)51-52(16-3,17-4)18-5/h19-23,28,30-36,38-39,43H,14-18,24-27H2,1-13H3.

What are the key properties of 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate?

2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate has a molecular weight of 752.12 g/mol, XLogP of 8.59, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[7-(1-ethoxyethoxy)-6-hydroxy-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl N,N-dimethylcarbamate is sourced from PubChem (CID 91323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).