[(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate

C46H94O5Si3 — CID 11228173

About [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate

[(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate (PubChem CID 11228173) has the molecular formula C46H94O5Si3 and a molecular weight of 811.51 g/mol. Its IUPAC name is [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate
• PubChem CID: 11228173
• Molecular Formula: C46H94O5Si3
• Molecular Weight: 811.51 g/mol
• Exact Mass: 810.64
• IUPAC Name: [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate
• SMILES: C=CC[C@@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
• InChI: InChI=1S/C46H94O5Si3/c1-19-22-23-24-25-26-27-28-29-30-31-32-33-35-40(49-52(13,14)44(4,5)6)37-42(51-54(17,18)46(10,11)12)38-41(50-53(15,16)45(7,8)9)36-39(34-20-2)48-43(47)21-3/h20-21,39-42H,2-3,19,22-38H2,1,4-18H3/t39-,40-,41+,42-/m0/s1
• InChIKey: QRVHXJPGTKFLFJ-GFUJKPJOSA-N
• XLogP: 15.48
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.51
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate?

The IUPAC name of [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate (CID 11228173) is [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate.

What is the SMILES notation for [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate?

The canonical SMILES for [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate is C=CC[C@@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.

What is the InChIKey of [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate?

The InChIKey is QRVHXJPGTKFLFJ-GFUJKPJOSA-N. The full InChI is InChI=1S/C46H94O5Si3/c1-19-22-23-24-25-26-27-28-29-30-31-32-33-35-40(49-52(13,14)44(4,5)6)37-42(51-54(17,18)46(10,11)12)38-41(50-53(15,16)45(7,8)9)36-39(34-20-2)48-43(47)21-3/h20-21,39-42H,2-3,19,22-38H2,1,4-18H3/t39-,40-,41+,42-/m0/s1.

What are the key properties of [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate?

[(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate has a molecular weight of 811.51 g/mol, XLogP of 15.48, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6R,8S,10S)-6,8,10-tris[[tert-butyl(dimethyl)silyl]oxy]pentacos-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 11228173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).