[(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate

C32H64O5Si3 — CID 11387926

About [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate

[(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate (PubChem CID 11387926) has the molecular formula C32H64O5Si3 and a molecular weight of 613.12 g/mol. Its IUPAC name is [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate
• PubChem CID: 11387926
• Molecular Formula: C32H64O5Si3
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.41
• IUPAC Name: [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate
• SMILES: C=CC[C@H](/C=C\[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
• InChI: InChI=1S/C32H64O5Si3/c1-17-22-27(34-30(33)18-2)23-24-28(36-39(15,16)32(10,11)12)25-29(37-40(19-3,20-4)21-5)26(6)35-38(13,14)31(7,8)9/h17-18,23-24,26-29H,1-2,19-22,25H2,3-16H3/b24-23-/t26-,27+,28+,29+/m0/s1
• InChIKey: MNJYLIJQJXCQOK-BKTYIZANSA-N
• XLogP: 9.80
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	9.80
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 [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate?

The IUPAC name of [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate (CID 11387926) is [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate.

What is the SMILES notation for [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate?

The canonical SMILES for [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate is C=CC[C@H](/C=C\[C@H](C[C@@H](O[Si](CC)(CC)CC)[C@H](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 [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate?

The InChIKey is MNJYLIJQJXCQOK-BKTYIZANSA-N. The full InChI is InChI=1S/C32H64O5Si3/c1-17-22-27(34-30(33)18-2)23-24-28(36-39(15,16)32(10,11)12)25-29(37-40(19-3,20-4)21-5)26(6)35-38(13,14)31(7,8)9/h17-18,23-24,26-29H,1-2,19-22,25H2,3-16H3/b24-23-/t26-,27+,28+,29+/m0/s1.

What are the key properties of [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate?

[(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate has a molecular weight of 613.12 g/mol, XLogP of 9.80, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5Z,7S,9R,10S)-7,10-bis[[tert-butyl(dimethyl)silyl]oxy]-9-triethylsilyloxyundeca-1,5-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 11387926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).