ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate

C26H44O5Si — CID 46184746

IUPACethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](CCC/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O5Si/c1-10-12-17-22-23(30-26(6,7)29-22)20-19-21(31-32(8,9)25(3,4)5)16-14-13-15-18-24(27)28-11-2/h1,15,18-23H,11-14,16-17H2,2-9H3/b18-15+,20-19+/t21-,22-,23-/m0/s1
InChIKeyGFHUZQWWLHXKHP-CXKFWALDSA-N
MW464.72 g/mol
LogP6.16
Rot. Bonds12

About ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate

ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate (PubChem CID 46184746) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
PubChem CID46184746
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Nameethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](CCC/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O5Si/c1-10-12-17-22-23(30-26(6,7)29-22)20-19-21(31-32(8,9)25(3,4)5)16-14-13-15-18-24(27)28-11-2/h1,15,18-23H,11-14,16-17H2,2-9H3/b18-15+,20-19+/t21-,22-,23-/m0/s1
InChIKeyGFHUZQWWLHXKHP-CXKFWALDSA-N
XLogP6.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate?
The IUPAC name of ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate (CID 46184746) is ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate?
The canonical SMILES for ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate is C#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](CCC/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate?
The InChIKey is GFHUZQWWLHXKHP-CXKFWALDSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-10-12-17-22-23(30-26(6,7)29-22)20-19-21(31-32(8,9)25(3,4)5)16-14-13-15-18-24(27)28-11-2/h1,15,18-23H,11-14,16-17H2,2-9H3/b18-15+,20-19+/t21-,22-,23-/m0/s1.
What are the key properties of ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate?
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate has a molecular weight of 464.72 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate is sourced from PubChem (CID 46184746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).