methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate

C33H62O5Si2 — CID 11072044

About methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate

methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate (PubChem CID 11072044) has the molecular formula C33H62O5Si2 and a molecular weight of 595.03 g/mol. Its IUPAC name is methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate
• PubChem CID: 11072044
• Molecular Formula: C33H62O5Si2
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.41
• IUPAC Name: methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate
• SMILES: CCCCC/C=C\CC(=O)/C=C/[C@@H]1[C@H](CCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H62O5Si2/c1-13-14-15-16-17-18-20-26(34)23-24-28-27(21-19-22-31(35)36-8)29(37-39(9,10)32(2,3)4)25-30(28)38-40(11,12)33(5,6)7/h17-18,23-24,27-30H,13-16,19-22,25H2,1-12H3/b18-17-,24-23+/t27-,28+,29-,30+/m0/s1
• InChIKey: ZHOAAIRRIBWMHP-XJYZOTIJSA-N
• XLogP: 9.40
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	9.40
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 methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate?

The IUPAC name of methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate (CID 11072044) is methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate.

What is the SMILES notation for methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate?

The canonical SMILES for methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate is CCCCC/C=C\CC(=O)/C=C/[C@@H]1[C@H](CCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate?

The InChIKey is ZHOAAIRRIBWMHP-XJYZOTIJSA-N. The full InChI is InChI=1S/C33H62O5Si2/c1-13-14-15-16-17-18-20-26(34)23-24-28-27(21-19-22-31(35)36-8)29(37-39(9,10)32(2,3)4)25-30(28)38-40(11,12)33(5,6)7/h17-18,23-24,27-30H,13-16,19-22,25H2,1-12H3/b18-17-,24-23+/t27-,28+,29-,30+/m0/s1.

What are the key properties of methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate?

methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate has a molecular weight of 595.03 g/mol, XLogP of 9.40, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate is sourced from PubChem (CID 11072044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).