tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane

C22H42BClO3Si — CID 10598658

IUPACtert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C22H42BClO3Si/c1-22(2,3)28(4,5)25-16-19(24)23-26-20(17-12-8-6-9-13-17)21(27-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20-,21-/m0/s1
InChIKeyARWWOYLJTLPZNV-ACRUOGEOSA-N
MW428.93 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane

tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane (PubChem CID 10598658) has the molecular formula C22H42BClO3Si and a molecular weight of 428.93 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane
PubChem CID10598658
Molecular FormulaC22H42BClO3Si
Molecular Weight428.93 g/mol
Exact Mass428.27
IUPAC Nametert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C22H42BClO3Si/c1-22(2,3)28(4,5)25-16-19(24)23-26-20(17-12-8-6-9-13-17)21(27-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20-,21-/m0/s1
InChIKeyARWWOYLJTLPZNV-ACRUOGEOSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(4R,5R)-2-((1S)-1-Chloroethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10590228
tert-butyl-[[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-dimethylsilane
CID 134904643
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 135048343
(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135048970

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane (CID 10598658) is tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane?
The InChIKey is ARWWOYLJTLPZNV-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H42BClO3Si/c1-22(2,3)28(4,5)25-16-19(24)23-26-20(17-12-8-6-9-13-17)21(27-23)18-14-10-7-11-15-18/h17-21H,6-16H2,1-5H3/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane?
tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane has a molecular weight of 428.93 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 10598658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).