[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate

C26H49IO5Si — CID 134932345

IUPAC[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC[C@H]1OCO[C@@](C)(COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/I
InChIInChI=1S/C26H49IO5Si/c1-10-14-15-22-21(16-20(5)17-27)23(32-33(11-2,12-3)13-4)26(9,31-19-30-22)18-29-24(28)25(6,7)8/h17,21-23H,10-16,18-19H2,1-9H3/b20-17+/t21-,22-,23+,26+/m1/s1
InChIKeyFPJQRUWKNKGDFN-RCDMAQPOSA-N
MW596.66 g/mol
LogP7.63
Rot. Bonds12

About [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate

[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134932345) has the molecular formula C26H49IO5Si and a molecular weight of 596.66 g/mol. Its IUPAC name is [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID134932345
Molecular FormulaC26H49IO5Si
Molecular Weight596.66 g/mol
Exact Mass596.24
IUPAC Name[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC[C@H]1OCO[C@@](C)(COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/I
InChIInChI=1S/C26H49IO5Si/c1-10-14-15-22-21(16-20(5)17-27)23(32-33(11-2,12-3)13-4)26(9,31-19-30-22)18-29-24(28)25(6,7)8/h17,21-23H,10-16,18-19H2,1-9H3/b20-17+/t21-,22-,23+,26+/m1/s1
InChIKeyFPJQRUWKNKGDFN-RCDMAQPOSA-N
XLogP7.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate (CID 134932345) is [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate is CCCC[C@H]1OCO[C@@](C)(COC(=O)C(C)(C)C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/I.
What is the InChIKey of [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FPJQRUWKNKGDFN-RCDMAQPOSA-N. The full InChI is InChI=1S/C26H49IO5Si/c1-10-14-15-22-21(16-20(5)17-27)23(32-33(11-2,12-3)13-4)26(9,31-19-30-22)18-29-24(28)25(6,7)8/h17,21-23H,10-16,18-19H2,1-9H3/b20-17+/t21-,22-,23+,26+/m1/s1.
What are the key properties of [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate?
[(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 596.66 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7R)-7-butyl-6-[(E)-3-iodo-2-methylprop-2-enyl]-4-methyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134932345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).