N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide

C36H48ClNO3Si — CID 58139520

About N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide (PubChem CID 58139520) has the molecular formula C36H48ClNO3Si and a molecular weight of 606.32 g/mol. Its IUPAC name is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide
• PubChem CID: 58139520
• Molecular Formula: C36H48ClNO3Si
• Molecular Weight: 606.32 g/mol
• Exact Mass: 605.31
• IUPAC Name: N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide
• SMILES: C#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H48ClNO3Si/c1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31/h1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40)/b18-17-,28-26+/t29-,34-/m1/s1
• InChIKey: HFZCSYHEESODTK-PAVONVDPSA-N
• XLogP: 7.31
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.32
LogP ≤ 5	7.31
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide?

The IUPAC name of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide (CID 58139520) is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide.

What is the SMILES notation for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide?

The canonical SMILES for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide is C#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide?

The InChIKey is HFZCSYHEESODTK-PAVONVDPSA-N. The full InChI is InChI=1S/C36H48ClNO3Si/c1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31/h1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40)/b18-17-,28-26+/t29-,34-/m1/s1.

What are the key properties of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide?

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide has a molecular weight of 606.32 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide is sourced from PubChem (CID 58139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).