tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane

C27H57IO4Si2 — CID 10794047

IUPACtert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
SMILESCOC(C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CI)OC
InChIInChI=1S/C27H57IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25(29-12)30-13)23(8)26(22(7)16-17-28)32-33(14,15)27(9,10)11/h16,19-21,23-26H,17-18H2,1-15H3/b22-16-/t23-,24-,26-/m0/s1
InChIKeyVXHIFGSPORAEOZ-LYHFKSKDSA-N
MW628.83 g/mol
LogP8.96
Rot. Bonds15

About tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane

tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane (PubChem CID 10794047) has the molecular formula C27H57IO4Si2 and a molecular weight of 628.83 g/mol. Its IUPAC name is tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
PubChem CID10794047
Molecular FormulaC27H57IO4Si2
Molecular Weight628.83 g/mol
Exact Mass628.28
IUPAC Nametert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
SMILESCOC(C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CI)OC
InChIInChI=1S/C27H57IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25(29-12)30-13)23(8)26(22(7)16-17-28)32-33(14,15)27(9,10)11/h16,19-21,23-26H,17-18H2,1-15H3/b22-16-/t23-,24-,26-/m0/s1
InChIKeyVXHIFGSPORAEOZ-LYHFKSKDSA-N
XLogP8.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane (CID 10794047) is tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane is COC(C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\CI)OC.
What is the InChIKey of tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane?
The InChIKey is VXHIFGSPORAEOZ-LYHFKSKDSA-N. The full InChI is InChI=1S/C27H57IO4Si2/c1-19(2)34(20(3)4,21(5)6)31-24(18-25(29-12)30-13)23(8)26(22(7)16-17-28)32-33(14,15)27(9,10)11/h16,19-21,23-26H,17-18H2,1-15H3/b22-16-/t23-,24-,26-/m0/s1.
What are the key properties of tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane?
tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane has a molecular weight of 628.83 g/mol, XLogP of 8.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 10794047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).