4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one

C33H58O4SeSi2 — CID 88724884

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
SMILESCCCCC[C@@H](C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(CO)[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H58O4SeSi2/c1-12-13-15-18-25(36-39(8,9)32(2,3)4)21-22-27-29(37-40(10,11)33(5,6)7)23-28(35)31(27)30(24-34)38-26-19-16-14-17-20-26/h14,16-17,19-22,25,27,29-31,34H,12-13,15,18,23-24H2,1-11H3/t25-,27?,29?,30?,31?/m0/s1
InChIKeyNCSYODWLSQYFLI-XKIHBOOSSA-N
MW653.96 g/mol
LogP7.92
Rot. Bonds14

About 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one (PubChem CID 88724884) has the molecular formula C33H58O4SeSi2 and a molecular weight of 653.96 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
PubChem CID88724884
Molecular FormulaC33H58O4SeSi2
Molecular Weight653.96 g/mol
Exact Mass654.30
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
SMILESCCCCC[C@@H](C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(CO)[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H58O4SeSi2/c1-12-13-15-18-25(36-39(8,9)32(2,3)4)21-22-27-29(37-40(10,11)33(5,6)7)23-28(35)31(27)30(24-34)38-26-19-16-14-17-20-26/h14,16-17,19-22,25,27,29-31,34H,12-13,15,18,23-24H2,1-11H3/t25-,27?,29?,30?,31?/m0/s1
InChIKeyNCSYODWLSQYFLI-XKIHBOOSSA-N
XLogP7.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.96
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one (CID 88724884) is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one is CCCCC[C@@H](C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(CO)[Se]c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one?
The InChIKey is NCSYODWLSQYFLI-XKIHBOOSSA-N. The full InChI is InChI=1S/C33H58O4SeSi2/c1-12-13-15-18-25(36-39(8,9)32(2,3)4)21-22-27-29(37-40(10,11)33(5,6)7)23-28(35)31(27)30(24-34)38-26-19-16-14-17-20-26/h14,16-17,19-22,25,27,29-31,34H,12-13,15,18,23-24H2,1-11H3/t25-,27?,29?,30?,31?/m0/s1.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one has a molecular weight of 653.96 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one is sourced from PubChem (CID 88724884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).