ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate

C23H36O4Si — CID 101131254

IUPACethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36O4Si/c1-7-26-20(25)16-18-14-11-15-19(24)21(18)22(17-12-9-8-10-13-17)27-28(5,6)23(2,3)4/h8-10,12-13,18,21-22H,7,11,14-16H2,1-6H3/t18-,21-,22-/m1/s1
InChIKeyMRDCRKWWDUGYDP-STZQEDGTSA-N
MW404.62 g/mol
LogP5.69
Rot. Bonds7

About ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate

ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate (PubChem CID 101131254) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate
PubChem CID101131254
Molecular FormulaC23H36O4Si
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Nameethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H36O4Si/c1-7-26-20(25)16-18-14-11-15-19(24)21(18)22(17-12-9-8-10-13-17)27-28(5,6)23(2,3)4/h8-10,12-13,18,21-22H,7,11,14-16H2,1-6H3/t18-,21-,22-/m1/s1
InChIKeyMRDCRKWWDUGYDP-STZQEDGTSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate (CID 101131254) is ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate is CCOC(=O)C[C@H]1CCCC(=O)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate?
The InChIKey is MRDCRKWWDUGYDP-STZQEDGTSA-N. The full InChI is InChI=1S/C23H36O4Si/c1-7-26-20(25)16-18-14-11-15-19(24)21(18)22(17-12-9-8-10-13-17)27-28(5,6)23(2,3)4/h8-10,12-13,18,21-22H,7,11,14-16H2,1-6H3/t18-,21-,22-/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate?
ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate has a molecular weight of 404.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-oxocyclohexyl]acetate is sourced from PubChem (CID 101131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).