[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid

C17H35BO7Si — CID 166449256

IUPAC[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid
SMILESCOC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C\B(O)O
InChIInChI=1S/C17H35BO7Si/c1-16(2,3)26(8,9)25-14(15(21-6)22-7)13-12(10-11-18(19)20)23-17(4,5)24-13/h10-15,19-20H,1-9H3/b11-10-/t12-,13+,14+/m1/s1
InChIKeyFDSDHGLORFFOFW-UIUZBERGSA-N
MW390.36 g/mol
LogP2.08
Rot. Bonds8

About [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid

[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid (PubChem CID 166449256) has the molecular formula C17H35BO7Si and a molecular weight of 390.36 g/mol. Its IUPAC name is [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid.

Molecular Properties

Compound Name[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid
PubChem CID166449256
Molecular FormulaC17H35BO7Si
Molecular Weight390.36 g/mol
Exact Mass390.22
IUPAC Name[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid
SMILESCOC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C\B(O)O
InChIInChI=1S/C17H35BO7Si/c1-16(2,3)26(8,9)25-14(15(21-6)22-7)13-12(10-11-18(19)20)23-17(4,5)24-13/h10-15,19-20H,1-9H3/b11-10-/t12-,13+,14+/m1/s1
InChIKeyFDSDHGLORFFOFW-UIUZBERGSA-N
XLogP2.08
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid?
The IUPAC name of [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid (CID 166449256) is [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid.
What is the SMILES notation for [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid?
The canonical SMILES for [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid is COC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C\B(O)O.
What is the InChIKey of [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid?
The InChIKey is FDSDHGLORFFOFW-UIUZBERGSA-N. The full InChI is InChI=1S/C17H35BO7Si/c1-16(2,3)26(8,9)25-14(15(21-6)22-7)13-12(10-11-18(19)20)23-17(4,5)24-13/h10-15,19-20H,1-9H3/b11-10-/t12-,13+,14+/m1/s1.
What are the key properties of [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid?
[(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid has a molecular weight of 390.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]boronic acid is sourced from PubChem (CID 166449256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).