tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane

C26H41IO3Si — CID 11249892

IUPACtert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H41IO3Si/c1-7-22(28-20-21-14-9-8-10-15-21)23-16-11-12-17-24(29-23)25(18-13-19-27)30-31(5,6)26(2,3)4/h8-15,19,22-25H,7,16-18,20H2,1-6H3/b19-13-/t22-,23+,24+,25-/m0/s1
InChIKeyJLACIKXALPCMTJ-FLSJCHBXSA-N
MW556.60 g/mol
LogP7.81
Rot. Bonds10

About tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane

tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane (PubChem CID 11249892) has the molecular formula C26H41IO3Si and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane
PubChem CID11249892
Molecular FormulaC26H41IO3Si
Molecular Weight556.60 g/mol
Exact Mass556.19
IUPAC Nametert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H41IO3Si/c1-7-22(28-20-21-14-9-8-10-15-21)23-16-11-12-17-24(29-23)25(18-13-19-27)30-31(5,6)26(2,3)4/h8-15,19,22-25H,7,16-18,20H2,1-6H3/b19-13-/t22-,23+,24+,25-/m0/s1
InChIKeyJLACIKXALPCMTJ-FLSJCHBXSA-N
XLogP7.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane (CID 11249892) is tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane is CC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane?
The InChIKey is JLACIKXALPCMTJ-FLSJCHBXSA-N. The full InChI is InChI=1S/C26H41IO3Si/c1-7-22(28-20-21-14-9-8-10-15-21)23-16-11-12-17-24(29-23)25(18-13-19-27)30-31(5,6)26(2,3)4/h8-15,19,22-25H,7,16-18,20H2,1-6H3/b19-13-/t22-,23+,24+,25-/m0/s1.
What are the key properties of tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane?
tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane has a molecular weight of 556.60 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane is sourced from PubChem (CID 11249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).