[(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate

C48H90O8Si3 — CID 23078984

About [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate

[(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate (PubChem CID 23078984) has the molecular formula C48H90O8Si3 and a molecular weight of 879.50 g/mol. Its IUPAC name is [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate.

Molecular Properties

• Compound Name: [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate
• PubChem CID: 23078984
• Molecular Formula: C48H90O8Si3
• Molecular Weight: 879.50 g/mol
• Exact Mass: 878.59
• IUPAC Name: [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate
• SMILES: CCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)C(OC(C)=O)/C=C\C1C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C48H90O8Si3/c1-17-42(55-58(21-5,22-6)23-7)39(14)47-44(52-47)35-48(16,56-59(24-8,25-9)26-10)33-27-28-37(12)46-38(13)30-32-43(51-40(15)49)36(11)29-31-41(34-45(50)53-46)54-57(18-2,19-3)20-4/h27-28,30,32-33,36,38-39,41-44,46-47H,17-26,29,31,34-35H2,1-16H3/b32-30-,33-27+,37-28+
• InChIKey: YCGURYZSRJZOQE-AYIWYPSOSA-N
• XLogP: 13.11
• TPSA: 92.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.50
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate?

The IUPAC name of [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate (CID 23078984) is [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate.

What is the SMILES notation for [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate?

The canonical SMILES for [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate is CCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)C(OC(C)=O)/C=C\C1C)O[Si](CC)(CC)CC.

What is the InChIKey of [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate?

The InChIKey is YCGURYZSRJZOQE-AYIWYPSOSA-N. The full InChI is InChI=1S/C48H90O8Si3/c1-17-42(55-58(21-5,22-6)23-7)39(14)47-44(52-47)35-48(16,56-59(24-8,25-9)26-10)33-27-28-37(12)46-38(13)30-32-43(51-40(15)49)36(11)29-31-41(34-45(50)53-46)54-57(18-2,19-3)20-4/h27-28,30,32-33,36,38-39,41-44,46-47H,17-26,29,31,34-35H2,1-16H3/b32-30-,33-27+,37-28+.

What are the key properties of [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate?

[(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate has a molecular weight of 879.50 g/mol, XLogP of 13.11, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-3,7-dimethyl-2-[(2E,4E)-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] acetate is sourced from PubChem (CID 23078984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).