ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate

C29H48O5Si — CID 24764393

IUPACethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]1CCCC[C@@H](C)OCc1ccccc1
InChIInChI=1S/C29H48O5Si/c1-8-32-28(31)20-25-24(26(30)18-19-27(25)34-35(6,7)29(3,4)5)17-13-12-14-22(2)33-21-23-15-10-9-11-16-23/h9-11,15-16,22,24-25,27H,8,12-14,17-21H2,1-7H3/t22-,24-,25-,27+/m1/s1
InChIKeyIGICXTDBDXCGIR-YUHKXCSQSA-N
MW504.78 g/mol
LogP7.09
Rot. Bonds13

About ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate

ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate (PubChem CID 24764393) has the molecular formula C29H48O5Si and a molecular weight of 504.78 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate
PubChem CID24764393
Molecular FormulaC29H48O5Si
Molecular Weight504.78 g/mol
Exact Mass504.33
IUPAC Nameethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]1CCCC[C@@H](C)OCc1ccccc1
InChIInChI=1S/C29H48O5Si/c1-8-32-28(31)20-25-24(26(30)18-19-27(25)34-35(6,7)29(3,4)5)17-13-12-14-22(2)33-21-23-15-10-9-11-16-23/h9-11,15-16,22,24-25,27H,8,12-14,17-21H2,1-7H3/t22-,24-,25-,27+/m1/s1
InChIKeyIGICXTDBDXCGIR-YUHKXCSQSA-N
XLogP7.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 57.09
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate (CID 24764393) is ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate is CCOC(=O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]1CCCC[C@@H](C)OCc1ccccc1.
What is the InChIKey of ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate?
The InChIKey is IGICXTDBDXCGIR-YUHKXCSQSA-N. The full InChI is InChI=1S/C29H48O5Si/c1-8-32-28(31)20-25-24(26(30)18-19-27(25)34-35(6,7)29(3,4)5)17-13-12-14-22(2)33-21-23-15-10-9-11-16-23/h9-11,15-16,22,24-25,27H,8,12-14,17-21H2,1-7H3/t22-,24-,25-,27+/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate?
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate has a molecular weight of 504.78 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(5R)-5-phenylmethoxyhexyl]cyclohexyl]acetate is sourced from PubChem (CID 24764393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).