[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate

C28H50BNO7Si — CID 90426060

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate
SMILESCOc1cc(OCC(CC(OC(N)=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H50BNO7Si/c1-25(2,3)23(34-24(30)31)17-22(35-38(12,13)26(4,5)6)18-33-21-15-19(14-20(16-21)32-11)29-36-27(7,8)28(9,10)37-29/h14-16,22-23H,17-18H2,1-13H3,(H2,30,31)
InChIKeyLGFMWCUNYFEUJH-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.66
Rot. Bonds10

About [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate

[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate (PubChem CID 90426060) has the molecular formula C28H50BNO7Si and a molecular weight of 551.61 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate
PubChem CID90426060
Molecular FormulaC28H50BNO7Si
Molecular Weight551.61 g/mol
Exact Mass551.34
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate
SMILESCOc1cc(OCC(CC(OC(N)=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H50BNO7Si/c1-25(2,3)23(34-24(30)31)17-22(35-38(12,13)26(4,5)6)18-33-21-15-19(14-20(16-21)32-11)29-36-27(7,8)28(9,10)37-29/h14-16,22-23H,17-18H2,1-13H3,(H2,30,31)
InChIKeyLGFMWCUNYFEUJH-UHFFFAOYSA-N
XLogP5.66
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate (CID 90426060) is [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate is COc1cc(OCC(CC(OC(N)=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate?
The InChIKey is LGFMWCUNYFEUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50BNO7Si/c1-25(2,3)23(34-24(30)31)17-22(35-38(12,13)26(4,5)6)18-33-21-15-19(14-20(16-21)32-11)29-36-27(7,8)28(9,10)37-29/h14-16,22-23H,17-18H2,1-13H3,(H2,30,31).
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate?
[5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate has a molecular weight of 551.61 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-6-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,2-dimethylhexan-3-yl] carbamate is sourced from PubChem (CID 90426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).