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

C34H45NO3Si — CID 58139546

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

N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide (PubChem CID 58139546) has the molecular formula C34H45NO3Si and a molecular weight of 543.82 g/mol. Its IUPAC name is N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide
• PubChem CID: 58139546
• Molecular Formula: C34H45NO3Si
• Molecular Weight: 543.82 g/mol
• Exact Mass: 543.32
• IUPAC Name: N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide
• SMILES: C#CC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C\C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H45NO3Si/c1-9-11-20-27(21-18-19-26-30(36)32(33(3,4)5)35-31(37)10-2)38-39(34(6,7)8,28-22-14-12-15-23-28)29-24-16-13-17-25-29/h2,9,11-19,22-25,27,32H,20-21,26H2,1,3-8H3,(H,35,37)/b11-9-,19-18-/t27-,32+/m0/s1
• InChIKey: JTHBYAPGLXAYMY-IJQFLDCASA-N
• XLogP: 5.97
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.82
LogP ≤ 5	5.97
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,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide?

The IUPAC name of N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide (CID 58139546) is N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide.

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

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

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

The InChIKey is JTHBYAPGLXAYMY-IJQFLDCASA-N. The full InChI is InChI=1S/C34H45NO3Si/c1-9-11-20-27(21-18-19-26-30(36)32(33(3,4)5)35-31(37)10-2)38-39(34(6,7)8,28-22-14-12-15-23-28)29-24-16-13-17-25-29/h2,9,11-19,22-25,27,32H,20-21,26H2,1,3-8H3,(H,35,37)/b11-9-,19-18-/t27-,32+/m0/s1.

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

N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide has a molecular weight of 543.82 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide is sourced from PubChem (CID 58139546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).