(Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide

C35H47NO3Si — CID 58139614

About (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide

(Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide (PubChem CID 58139614) has the molecular formula C35H47NO3Si and a molecular weight of 557.85 g/mol. Its IUPAC name is (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide
• PubChem CID: 58139614
• Molecular Formula: C35H47NO3Si
• Molecular Weight: 557.85 g/mol
• Exact Mass: 557.33
• IUPAC Name: (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide
• SMILES: CC#CC[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H47NO3Si/c1-9-11-21-28(22-18-19-27-31(37)33(34(3,4)5)36-32(38)20-10-2)39-40(35(6,7)8,29-23-14-12-15-24-29)30-25-16-13-17-26-30/h10,12-20,23-26,28,33H,21-22,27H2,1-8H3,(H,36,38)/b19-18-,20-10-/t28-,33+/m0/s1
• InChIKey: LGGKJCQNOAMFDA-KYQMFXCLSA-N
• XLogP: 6.36
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide?

The IUPAC name of (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide (CID 58139614) is (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide.

What is the SMILES notation for (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide?

The canonical SMILES for (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide is CC#CC[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide?

The InChIKey is LGGKJCQNOAMFDA-KYQMFXCLSA-N. The full InChI is InChI=1S/C35H47NO3Si/c1-9-11-21-28(22-18-19-27-31(37)33(34(3,4)5)36-32(38)20-10-2)39-40(35(6,7)8,29-23-14-12-15-24-29)30-25-16-13-17-26-30/h10,12-20,23-26,28,33H,21-22,27H2,1-8H3,(H,36,38)/b19-18-,20-10-/t28-,33+/m0/s1.

What are the key properties of (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide?

(Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide has a molecular weight of 557.85 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(Z,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotridec-6-en-11-yn-3-yl]but-2-enamide is sourced from PubChem (CID 58139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).