1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C37H58N2O6Si — CID 140674045

About 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 140674045) has the molecular formula C37H58N2O6Si and a molecular weight of 654.97 g/mol. Its IUPAC name is 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 140674045
• Molecular Formula: C37H58N2O6Si
• Molecular Weight: 654.97 g/mol
• Exact Mass: 654.41
• IUPAC Name: 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCc1c(CO)cnc(C)c1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H58N2O6Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(41)43-31(3)44-36(42)39-28-33-32(29-40)27-38-30(2)35(33)45-46(7,8)37(4,5)6/h10-11,13-14,16-17,19-20,22-23,27,31,40H,9,12,15,18,21,24-26,28-29H2,1-8H3,(H,39,42)/b11-10-,14-13-,17-16-,20-19-,23-22-
• InChIKey: IJTPYDGAFYEDIH-RDOWKDNJSA-N
• XLogP: 9.30
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 140674045) is 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCc1c(CO)cnc(C)c1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is IJTPYDGAFYEDIH-RDOWKDNJSA-N. The full InChI is InChI=1S/C37H58N2O6Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(41)43-31(3)44-36(42)39-28-33-32(29-40)27-38-30(2)35(33)45-46(7,8)37(4,5)6/h10-11,13-14,16-17,19-20,22-23,27,31,40H,9,12,15,18,21,24-26,28-29H2,1-8H3,(H,39,42)/b11-10-,14-13-,17-16-,20-19-,23-22-.

What are the key properties of 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 654.97 g/mol, XLogP of 9.30, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 140674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).