4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide

C29H53NO5SSi2 — CID 140548501

IUPAC4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc([C@H](C)O[Si](C)(C)C(C)(C)C)cc1[C@H](C/C=C/C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H53NO5SSi2/c1-22(2)30-36(32,33)27-18-17-24(23(3)35-38(12,13)29(7,8)9)20-26(27)25(16-14-15-19-31)21-34-37(10,11)28(4,5)6/h14-15,17-20,22-23,25,30H,16,21H2,1-13H3/b15-14+/t23-,25+/m0/s1
InChIKeyXKDQABFOXWQPHU-IDMHDMBWSA-N
MW583.98 g/mol
LogP7.71
Rot. Bonds13

About 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide

4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 140548501) has the molecular formula C29H53NO5SSi2 and a molecular weight of 583.98 g/mol. Its IUPAC name is 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide
PubChem CID140548501
Molecular FormulaC29H53NO5SSi2
Molecular Weight583.98 g/mol
Exact Mass583.32
IUPAC Name4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc([C@H](C)O[Si](C)(C)C(C)(C)C)cc1[C@H](C/C=C/C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H53NO5SSi2/c1-22(2)30-36(32,33)27-18-17-24(23(3)35-38(12,13)29(7,8)9)20-26(27)25(16-14-15-19-31)21-34-37(10,11)28(4,5)6/h14-15,17-20,22-23,25,30H,16,21H2,1-13H3/b15-14+/t23-,25+/m0/s1
InChIKeyXKDQABFOXWQPHU-IDMHDMBWSA-N
XLogP7.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide (CID 140548501) is 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc([C@H](C)O[Si](C)(C)C(C)(C)C)cc1[C@H](C/C=C/C=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XKDQABFOXWQPHU-IDMHDMBWSA-N. The full InChI is InChI=1S/C29H53NO5SSi2/c1-22(2)30-36(32,33)27-18-17-24(23(3)35-38(12,13)29(7,8)9)20-26(27)25(16-14-15-19-31)21-34-37(10,11)28(4,5)6/h14-15,17-20,22-23,25,30H,16,21H2,1-13H3/b15-14+/t23-,25+/m0/s1.
What are the key properties of 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide?
4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 583.98 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-4-en-2-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 140548501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).