methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate

C29H54O5Si — CID 102362221

IUPACmethyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate
SMILESCCOC(C)O[C@H]1C=C[C@@H](/C=C/[C@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H]1CC
InChIInChI=1S/C29H54O5Si/c1-10-26-24(20-22-27(26)33-23(3)32-11-2)19-21-25(34-35(8,9)29(4,5)6)17-15-13-12-14-16-18-28(30)31-7/h19-27H,10-18H2,1-9H3/b21-19+/t23?,24-,25+,26-,27+/m1/s1
InChIKeyKFFRKBDSPMZWKT-ODERJSAKSA-N
MW510.83 g/mol
LogP7.82
Rot. Bonds17

About methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate

methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate (PubChem CID 102362221) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate.

Molecular Properties

Compound Namemethyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate
PubChem CID102362221
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Namemethyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate
SMILESCCOC(C)O[C@H]1C=C[C@@H](/C=C/[C@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H]1CC
InChIInChI=1S/C29H54O5Si/c1-10-26-24(20-22-27(26)33-23(3)32-11-2)19-21-25(34-35(8,9)29(4,5)6)17-15-13-12-14-16-18-28(30)31-7/h19-27H,10-18H2,1-9H3/b21-19+/t23?,24-,25+,26-,27+/m1/s1
InChIKeyKFFRKBDSPMZWKT-ODERJSAKSA-N
XLogP7.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 57.82
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate?
The IUPAC name of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate (CID 102362221) is methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate.
What is the SMILES notation for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate?
The canonical SMILES for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate is CCOC(C)O[C@H]1C=C[C@@H](/C=C/[C@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H]1CC.
What is the InChIKey of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate?
The InChIKey is KFFRKBDSPMZWKT-ODERJSAKSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-10-26-24(20-22-27(26)33-23(3)32-11-2)19-21-25(34-35(8,9)29(4,5)6)17-15-13-12-14-16-18-28(30)31-7/h19-27H,10-18H2,1-9H3/b21-19+/t23?,24-,25+,26-,27+/m1/s1.
What are the key properties of methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate?
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate has a molecular weight of 510.83 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[(1S,4S,5R)-4-(1-ethoxyethoxy)-5-ethylcyclopent-2-en-1-yl]undec-10-enoate is sourced from PubChem (CID 102362221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).