[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-(2-morpholin-4-ylethyl)carbamate

C53H100N2O9Si3 — CID 90998376

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-(2-morpholin-4-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-(2-morpholin-4-ylethyl)carbamate (PubChem CID 90998376) has the molecular formula C53H100N2O9Si3 and a molecular weight of 993.65 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-(2-morpholin-4-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-(2-morpholin-4-ylethyl)carbamate
• PubChem CID: 90998376
• Molecular Formula: C53H100N2O9Si3
• Molecular Weight: 993.65 g/mol
• Exact Mass: 992.67
• 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-(2-morpholin-4-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)NCCN2CCOCC2)C=CC1C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C53H100N2O9Si3/c1-16-46(63-66(20-5,21-6)22-7)44(14)51-48(59-51)40-53(15,64-67(23-8,24-9)25-10)32-26-27-42(12)50-43(13)29-31-47(60-52(57)54-33-34-55-35-37-58-38-36-55)41(11)28-30-45(39-49(56)61-50)62-65(17-2,18-3)19-4/h26-27,29,31-32,41,43-48,50-51H,16-25,28,30,33-40H2,1-15H3,(H,54,57)
• InChIKey: DWKBXWQDTPZRCT-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.65
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2-morpholin-4-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-(2-morpholin-4-ylethyl)carbamate (CID 90998376) 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-(2-morpholin-4-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-(2-morpholin-4-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-(2-morpholin-4-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)NCCN2CCOCC2)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-(2-morpholin-4-ylethyl)carbamate?

The InChIKey is DWKBXWQDTPZRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H100N2O9Si3/c1-16-46(63-66(20-5,21-6)22-7)44(14)51-48(59-51)40-53(15,64-67(23-8,24-9)25-10)32-26-27-42(12)50-43(13)29-31-47(60-52(57)54-33-34-55-35-37-58-38-36-55)41(11)28-30-45(39-49(56)61-50)62-65(17-2,18-3)19-4/h26-27,29,31-32,41,43-48,50-51H,16-25,28,30,33-40H2,1-15H3,(H,54,57).

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-(2-morpholin-4-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-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 993.65 g/mol, XLogP of 12.60, 27 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 90998376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).