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

C44H78O10Si — CID 22185931

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

[(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 22185931) has the molecular formula C44H78O10Si and a molecular weight of 795.18 g/mol. Its IUPAC name is [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 22185931
• Molecular Formula: C44H78O10Si
• Molecular Weight: 795.18 g/mol
• Exact Mass: 794.54
• IUPAC Name: [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCOC(C)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/C44H78O10Si/c1-17-37(50-34(9)47-18-2)32(7)42-38(51-42)27-29(4)21-20-22-30(5)41-31(6)23-24-39(49-33(8)45)44(14,53-35(10)48-19-3)26-25-36(28-40(46)52-41)54-55(15,16)43(11,12)13/h20-24,29,31-32,34-39,41-42H,17-19,25-28H2,1-16H3/b21-20+,24-23-,30-22+
• InChIKey: PAPSOSGUWLFART-ITLCRUDCSA-N
• XLogP: 9.86
• TPSA: 111.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.18
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 22185931) is [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

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

The canonical SMILES for [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)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 [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is PAPSOSGUWLFART-ITLCRUDCSA-N. The full InChI is InChI=1S/C44H78O10Si/c1-17-37(50-34(9)47-18-2)32(7)42-38(51-42)27-29(4)21-20-22-30(5)41-31(6)23-24-39(49-33(8)45)44(14,53-35(10)48-19-3)26-25-36(28-40(46)52-41)54-55(15,16)43(11,12)13/h20-24,29,31-32,34-39,41-42H,17-19,25-28H2,1-16H3/b21-20+,24-23-,30-22+.

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

[(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 795.18 g/mol, XLogP of 9.86, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-10-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 22185931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).