2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate

C44H76O11Si — CID 22185910

About 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate

2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate (PubChem CID 22185910) has the molecular formula C44H76O11Si and a molecular weight of 809.17 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate.

Molecular Properties

• Compound Name: 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
• PubChem CID: 22185910
• Molecular Formula: C44H76O11Si
• Molecular Weight: 809.17 g/mol
• Exact Mass: 808.52
• IUPAC Name: 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate
• SMILES: CCOCC(=O)OC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C
• InChI: InChI=1S/C44H76O11Si/c1-16-36(51-40(47)28-48-17-2)32(7)42-37(52-42)26-29(4)20-19-21-30(5)41-31(6)22-23-38(50-33(8)45)44(13,54-34(9)49-18-3)25-24-35(27-39(46)53-41)55-56(14,15)43(10,11)12/h19-23,29,31-32,34-38,41-42H,16-18,24-28H2,1-15H3/b20-19+,23-22-,30-21+
• InChIKey: KJZKSRSFICXPGJ-ROWUGBJDSA-N
• XLogP: 9.04
• TPSA: 128.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.17
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?

The IUPAC name of 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate (CID 22185910) is 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate.

What is the SMILES notation for 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?

The canonical SMILES for 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate is CCOCC(=O)OC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C.

What is the InChIKey of 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?

The InChIKey is KJZKSRSFICXPGJ-ROWUGBJDSA-N. The full InChI is InChI=1S/C44H76O11Si/c1-16-36(51-40(47)28-48-17-2)32(7)42-37(52-42)26-29(4)20-19-21-30(5)41-31(6)22-23-38(50-33(8)45)44(13,54-34(9)49-18-3)25-24-35(27-39(46)53-41)55-56(14,15)43(10,11)12/h19-23,29,31-32,34-38,41-42H,16-18,24-28H2,1-15H3/b20-19+,23-22-,30-21+.

What are the key properties of 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate?

2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate has a molecular weight of 809.17 g/mol, XLogP of 9.04, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3E,5E)-6-[(4Z)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl 2-ethoxyacetate is sourced from PubChem (CID 22185910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).