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

C22H45BO3Si — CID 12020416

IUPACtert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
SMILESCC(C)C[C@@H]1OB(C2CCCCC2)O[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C22H45BO3Si/c1-16(2)15-20-17(3)21(18(4)26-27(8,9)22(5,6)7)25-23(24-20)19-13-11-10-12-14-19/h16-21H,10-15H2,1-9H3/t17-,18+,20+,21+/m1/s1
InChIKeyHCUKOIVDQALFML-ZFMNYDKASA-N
MW396.50 g/mol
LogP6.69
Rot. Bonds6

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

tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane (PubChem CID 12020416) has the molecular formula C22H45BO3Si and a molecular weight of 396.50 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
PubChem CID12020416
Molecular FormulaC22H45BO3Si
Molecular Weight396.50 g/mol
Exact Mass396.32
IUPAC Nametert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane
SMILESCC(C)C[C@@H]1OB(C2CCCCC2)O[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C22H45BO3Si/c1-16(2)15-20-17(3)21(18(4)26-27(8,9)22(5,6)7)25-23(24-20)19-13-11-10-12-14-19/h16-21H,10-15H2,1-9H3/t17-,18+,20+,21+/m1/s1
InChIKeyHCUKOIVDQALFML-ZFMNYDKASA-N
XLogP6.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 56.69
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-[[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methoxy]-dimethylsilane
CID 10499995
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
tert-butyl-[[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-dimethylsilane
CID 134904643

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane (CID 12020416) is tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-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-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane is CC(C)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-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is HCUKOIVDQALFML-ZFMNYDKASA-N. The full InChI is InChI=1S/C22H45BO3Si/c1-16(2)15-20-17(3)21(18(4)26-27(8,9)22(5,6)7)25-23(24-20)19-13-11-10-12-14-19/h16-21H,10-15H2,1-9H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[(1S)-1-[(4S,5R,6S)-2-cyclohexyl-5-methyl-6-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 396.50 g/mol, XLogP of 6.69, 6 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-(2-methylpropyl)-1,3,2-dioxaborinan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 12020416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).