ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate

C23H38O3Si — CID 11234702

IUPACethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccc(C)cc1
InChIInChI=1S/C23H38O3Si/c1-10-25-20(24)23(7)16-19(26-27(8,9)21(3,4)5)15-22(23,6)18-13-11-17(2)12-14-18/h11-14,19H,10,15-16H2,1-9H3/t19-,22+,23-/m1/s1
InChIKeyOHMZNLILDKFWMQ-WTIAFYNJSA-N
MW390.64 g/mol
LogP6.01
Rot. Bonds5

About ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate

ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate (PubChem CID 11234702) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
PubChem CID11234702
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Nameethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccc(C)cc1
InChIInChI=1S/C23H38O3Si/c1-10-25-20(24)23(7)16-19(26-27(8,9)21(3,4)5)15-22(23,6)18-13-11-17(2)12-14-18/h11-14,19H,10,15-16H2,1-9H3/t19-,22+,23-/m1/s1
InChIKeyOHMZNLILDKFWMQ-WTIAFYNJSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate (CID 11234702) is ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate is CCOC(=O)[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)c1ccc(C)cc1.
What is the InChIKey of ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate?
The InChIKey is OHMZNLILDKFWMQ-WTIAFYNJSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-10-25-20(24)23(7)16-19(26-27(8,9)21(3,4)5)15-22(23,6)18-13-11-17(2)12-14-18/h11-14,19H,10,15-16H2,1-9H3/t19-,22+,23-/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate?
ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate has a molecular weight of 390.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 11234702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).