tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane

C21H43BO3Si — CID 11176509

IUPACtert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
SMILESCC(C)[C@@H]1OB(C2CCCCC2)O[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H43BO3Si/c1-15(2)19-16(3)20(17(4)25-26(8,9)21(5,6)7)24-22(23-19)18-13-11-10-12-14-18/h15-20H,10-14H2,1-9H3/t16-,17+,19+,20+/m1/s1
InChIKeyAUFNVOCWYUHAEJ-UMGGQSCQSA-N
MW382.47 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane

tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane (PubChem CID 11176509) has the molecular formula C21H43BO3Si and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
PubChem CID11176509
Molecular FormulaC21H43BO3Si
Molecular Weight382.47 g/mol
Exact Mass382.31
IUPAC Nametert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
SMILESCC(C)[C@@H]1OB(C2CCCCC2)O[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H43BO3Si/c1-15(2)19-16(3)20(17(4)25-26(8,9)21(5,6)7)24-22(23-19)18-13-11-10-12-14-18/h15-20H,10-14H2,1-9H3/t16-,17+,19+,20+/m1/s1
InChIKeyAUFNVOCWYUHAEJ-UMGGQSCQSA-N
XLogP6.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
CID 12020416

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane (CID 11176509) is tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane is CC(C)[C@@H]1OB(C2CCCCC2)O[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is AUFNVOCWYUHAEJ-UMGGQSCQSA-N. The full InChI is InChI=1S/C21H43BO3Si/c1-15(2)19-16(3)20(17(4)25-26(8,9)21(5,6)7)24-22(23-19)18-13-11-10-12-14-18/h15-20H,10-14H2,1-9H3/t16-,17+,19+,20+/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 382.47 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-propan-2-yl-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 11176509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).