(4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one

C23H40O3Si — CID 140810758

About (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one

(4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one (PubChem CID 140810758) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one.

Molecular Properties

• Compound Name: (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one
• PubChem CID: 140810758
• Molecular Formula: C23H40O3Si
• Molecular Weight: 392.66 g/mol
• Exact Mass: 392.27
• IUPAC Name: (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one
• SMILES: C=C/C=C(\C)CC[C@H]1CC(=O)OC1/C=C(\C)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40O3Si/c1-9-11-18(2)13-14-20-17-22(24)26-21(20)16-19(3)12-10-15-25-27(7,8)23(4,5)6/h9,11,16,20-21H,1,10,12-15,17H2,2-8H3/b18-11+,19-16+/t20-,21?/m0/s1
• InChIKey: CBJNQJUJXPWFMU-UOPVMTRCSA-N
• XLogP: 6.58
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one?

The IUPAC name of (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one (CID 140810758) is (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one.

What is the SMILES notation for (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one?

The canonical SMILES for (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one is C=C/C=C(\C)CC[C@H]1CC(=O)OC1/C=C(\C)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one?

The InChIKey is CBJNQJUJXPWFMU-UOPVMTRCSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-9-11-18(2)13-14-20-17-22(24)26-21(20)16-19(3)12-10-15-25-27(7,8)23(4,5)6/h9,11,16,20-21H,1,10,12-15,17H2,2-8H3/b18-11+,19-16+/t20-,21?/m0/s1.

What are the key properties of (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one?

(4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one has a molecular weight of 392.66 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-4-[(3E)-3-methylhexa-3,5-dienyl]oxolan-2-one is sourced from PubChem (CID 140810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).