lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate

C18H27LiO3Si — CID 134831330

IUPAClithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1([C@@H](O[Si](C)(C)C)c2[c-]cccc2)CCCCC1.[Li+]
InChIInChI=1S/C18H27O3Si.Li/c1-20-17(19)18(13-9-6-10-14-18)16(21-22(2,3)4)15-11-7-5-8-12-15;/h5,7-8,11,16H,6,9-10,13-14H2,1-4H3;/q-1;+1/t16-;/m0./s1
InChIKeyCIUWILOKDDQIGS-NTISSMGPSA-N
MW326.44 g/mol
LogP1.51
Rot. Bonds5

About lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate

lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate (PubChem CID 134831330) has the molecular formula C18H27LiO3Si and a molecular weight of 326.44 g/mol. Its IUPAC name is lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namelithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate
PubChem CID134831330
Molecular FormulaC18H27LiO3Si
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namelithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1([C@@H](O[Si](C)(C)C)c2[c-]cccc2)CCCCC1.[Li+]
InChIInChI=1S/C18H27O3Si.Li/c1-20-17(19)18(13-9-6-10-14-18)16(21-22(2,3)4)15-11-7-5-8-12-15;/h5,7-8,11,16H,6,9-10,13-14H2,1-4H3;/q-1;+1/t16-;/m0./s1
InChIKeyCIUWILOKDDQIGS-NTISSMGPSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate?
The IUPAC name of lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate (CID 134831330) is lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate is COC(=O)C1([C@@H](O[Si](C)(C)C)c2[c-]cccc2)CCCCC1.[Li+].
What is the InChIKey of lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate?
The InChIKey is CIUWILOKDDQIGS-NTISSMGPSA-N. The full InChI is InChI=1S/C18H27O3Si.Li/c1-20-17(19)18(13-9-6-10-14-18)16(21-22(2,3)4)15-11-7-5-8-12-15;/h5,7-8,11,16H,6,9-10,13-14H2,1-4H3;/q-1;+1/t16-;/m0./s1.
What are the key properties of lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate?
lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methyl 1-[(S)-phenyl(trimethylsilyloxy)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134831330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).