[(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate

C23H42O5Si — CID 177388433

About [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate

[(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate (PubChem CID 177388433) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate
• PubChem CID: 177388433
• Molecular Formula: C23H42O5Si
• Molecular Weight: 426.67 g/mol
• Exact Mass: 426.28
• IUPAC Name: [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate
• SMILES: C=CCC(OC(=O)C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CCCC
• InChI: InChI=1S/C23H42O5Si/c1-11-14-16-18-20(27-23(7,8)26-18)21(28-29(9,10)22(4,5)6)17(15-12-2)25-19(24)13-3/h12-13,17-18,20-21H,2-3,11,14-16H2,1,4-10H3/t17?,18-,20+,21+/m0/s1
• InChIKey: DIJLFFSUPMVIJH-LSMWDBJESA-N
• XLogP: 5.76
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate?

The IUPAC name of [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate (CID 177388433) is [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate.

What is the SMILES notation for [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate?

The canonical SMILES for [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate is C=CCC(OC(=O)C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CCCC.

What is the InChIKey of [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate?

The InChIKey is DIJLFFSUPMVIJH-LSMWDBJESA-N. The full InChI is InChI=1S/C23H42O5Si/c1-11-14-16-18-20(27-23(7,8)26-18)21(28-29(9,10)22(4,5)6)17(15-12-2)25-19(24)13-3/h12-13,17-18,20-21H,2-3,11,14-16H2,1,4-10H3/t17?,18-,20+,21+/m0/s1.

What are the key properties of [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate?

[(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate has a molecular weight of 426.67 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate is sourced from PubChem (CID 177388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).