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

C34H44ClNO3Si — CID 58139622

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

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide (PubChem CID 58139622) has the molecular formula C34H44ClNO3Si and a molecular weight of 578.27 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]prop-2-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]prop-2-ynamide
• PubChem CID: 58139622
• Molecular Formula: C34H44ClNO3Si
• Molecular Weight: 578.27 g/mol
• Exact Mass: 577.28
• 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]prop-2-ynamide
• SMILES: C#CC(=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/C34H44ClNO3Si/c1-9-31(38)36-32(33(3,4)5)30(37)23-17-16-18-27(25-24-26(2)35)39-40(34(6,7)8,28-19-12-10-13-20-28)29-21-14-11-15-22-29/h1,10-17,19-22,24,27,32H,18,23,25H2,2-8H3,(H,36,38)/b17-16-,26-24+/t27-,32-/m1/s1
• InChIKey: QFBIWWUCTSNLSG-HZZDJBOPSA-N
• XLogP: 6.53
• 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	578.27
LogP ≤ 5	6.53
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]prop-2-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]prop-2-ynamide (CID 58139622) is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-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]prop-2-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]prop-2-ynamide is C#CC(=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]prop-2-ynamide?

The InChIKey is QFBIWWUCTSNLSG-HZZDJBOPSA-N. The full InChI is InChI=1S/C34H44ClNO3Si/c1-9-31(38)36-32(33(3,4)5)30(37)23-17-16-18-27(25-24-26(2)35)39-40(34(6,7)8,28-19-12-10-13-20-28)29-21-14-11-15-22-29/h1,10-17,19-22,24,27,32H,18,23,25H2,2-8H3,(H,36,38)/b17-16-,26-24+/t27-,32-/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]prop-2-ynamide?

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide has a molecular weight of 578.27 g/mol, XLogP of 6.53, 12 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]prop-2-ynamide is sourced from PubChem (CID 58139622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).