(5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid

C32H42O5Si — CID 102409809

About (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid

(5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid (PubChem CID 102409809) has the molecular formula C32H42O5Si and a molecular weight of 534.77 g/mol. Its IUPAC name is (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid
• PubChem CID: 102409809
• Molecular Formula: C32H42O5Si
• Molecular Weight: 534.77 g/mol
• Exact Mass: 534.28
• IUPAC Name: (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid
• SMILES: CCCCC/C=C/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CC(C(=O)O)C(=O)O1
• InChI: InChI=1S/C32H42O5Si/c1-5-6-7-8-9-10-13-18-25(29-23-28(30(33)34)31(35)37-29)24-36-38(32(2,3)4,26-19-14-11-15-20-26)27-21-16-12-17-22-27/h9-22,25,28-29H,5-8,23-24H2,1-4H3,(H,33,34)/b10-9+,18-13+/t25-,28?,29-/m0/s1
• InChIKey: NUYBRDICRNIFCY-NVNYURJMSA-N
• XLogP: 5.89
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid?

The IUPAC name of (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid (CID 102409809) is (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid.

What is the SMILES notation for (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid?

The canonical SMILES for (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid is CCCCC/C=C/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CC(C(=O)O)C(=O)O1.

What is the InChIKey of (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid?

The InChIKey is NUYBRDICRNIFCY-NVNYURJMSA-N. The full InChI is InChI=1S/C32H42O5Si/c1-5-6-7-8-9-10-13-18-25(29-23-28(30(33)34)31(35)37-29)24-36-38(32(2,3)4,26-19-14-11-15-20-26)27-21-16-12-17-22-27/h9-22,25,28-29H,5-8,23-24H2,1-4H3,(H,33,34)/b10-9+,18-13+/t25-,28?,29-/m0/s1.

What are the key properties of (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid?

(5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid has a molecular weight of 534.77 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2S,3E,5E)-1-[tert-butyl(diphenyl)silyl]oxyundeca-3,5-dien-2-yl]-2-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102409809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).