(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one

C24H38O3Si — CID 135063112

About (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one

(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one (PubChem CID 135063112) has the molecular formula C24H38O3Si and a molecular weight of 402.65 g/mol. Its IUPAC name is (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one.

Molecular Properties

• Compound Name: (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
• PubChem CID: 135063112
• Molecular Formula: C24H38O3Si
• Molecular Weight: 402.65 g/mol
• Exact Mass: 402.26
• IUPAC Name: (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
• SMILES: CC[C@H]1C#CC#C[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\CCCCCCCC(=O)O1
• InChI: InChI=1S/C24H38O3Si/c1-7-21-17-15-16-19-22(27-28(5,6)24(2,3)4)18-13-11-9-8-10-12-14-20-23(25)26-21/h13,18,21-22H,7-12,14,20H2,1-6H3/b18-13-/t21-,22-/m0/s1
• InChIKey: NLZVUBGYMYHMIX-ZJKDUQGASA-N
• XLogP: 6.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?

The IUPAC name of (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one (CID 135063112) is (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one.

What is the SMILES notation for (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?

The canonical SMILES for (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one is CC[C@H]1C#CC#C[C@@H](O[Si](C)(C)C(C)(C)C)/C=C\CCCCCCCC(=O)O1.

What is the InChIKey of (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?

The InChIKey is NLZVUBGYMYHMIX-ZJKDUQGASA-N. The full InChI is InChI=1S/C24H38O3Si/c1-7-21-17-15-16-19-22(27-28(5,6)24(2,3)4)18-13-11-9-8-10-12-14-20-23(25)26-21/h13,18,21-22H,7-12,14,20H2,1-6H3/b18-13-/t21-,22-/m0/s1.

What are the key properties of (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one?

(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one has a molecular weight of 402.65 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one is sourced from PubChem (CID 135063112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).