[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate

C29H48O6SSi — CID 135009087

IUPAC[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)COS(=O)(=O)c2ccc(C)cc2)C/C=C(\C)CC1C
InChIInChI=1S/C29H48O6SSi/c1-8-37(9-2,10-3)35-28-12-11-13-29(30)34-27(19-16-23(5)20-24(28)6)25(7)21-33-36(31,32)26-17-14-22(4)15-18-26/h14-18,24-25,27-28H,8-13,19-21H2,1-7H3/b23-16+/t24?,25-,27+,28-/m0/s1
InChIKeyWFEVCPHRQARFFT-ZYMSVBHWSA-N
MW552.85 g/mol
LogP7.19
Rot. Bonds10

About [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 135009087) has the molecular formula C29H48O6SSi and a molecular weight of 552.85 g/mol. Its IUPAC name is [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate
PubChem CID135009087
Molecular FormulaC29H48O6SSi
Molecular Weight552.85 g/mol
Exact Mass552.29
IUPAC Name[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)COS(=O)(=O)c2ccc(C)cc2)C/C=C(\C)CC1C
InChIInChI=1S/C29H48O6SSi/c1-8-37(9-2,10-3)35-28-12-11-13-29(30)34-27(19-16-23(5)20-24(28)6)25(7)21-33-36(31,32)26-17-14-22(4)15-18-26/h14-18,24-25,27-28H,8-13,19-21H2,1-7H3/b23-16+/t24?,25-,27+,28-/m0/s1
InChIKeyWFEVCPHRQARFFT-ZYMSVBHWSA-N
XLogP7.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate (CID 135009087) is [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)COS(=O)(=O)c2ccc(C)cc2)C/C=C(\C)CC1C.
What is the InChIKey of [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is WFEVCPHRQARFFT-ZYMSVBHWSA-N. The full InChI is InChI=1S/C29H48O6SSi/c1-8-37(9-2,10-3)35-28-12-11-13-29(30)34-27(19-16-23(5)20-24(28)6)25(7)21-33-36(31,32)26-17-14-22(4)15-18-26/h14-18,24-25,27-28H,8-13,19-21H2,1-7H3/b23-16+/t24?,25-,27+,28-/m0/s1.
What are the key properties of [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 552.85 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135009087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).