(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane

C16H28BClO2 — CID 135048970

IUPAC(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESC[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C16H28BClO2/c1-12(18)17-19-15(13-8-4-2-5-9-13)16(20-17)14-10-6-3-7-11-14/h12-16H,2-11H2,1H3/t12-,15-,16-/m0/s1
InChIKeyWAUFXFXKHQVFGA-RCBQFDQVSA-N
MW298.66 g/mol
LogP4.59
Rot. Bonds3

About (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane

(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 135048970) has the molecular formula C16H28BClO2 and a molecular weight of 298.66 g/mol. Its IUPAC name is (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID135048970
Molecular FormulaC16H28BClO2
Molecular Weight298.66 g/mol
Exact Mass298.19
IUPAC Name(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESC[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C16H28BClO2/c1-12(18)17-19-15(13-8-4-2-5-9-13)16(20-17)14-10-6-3-7-11-14/h12-16H,2-11H2,1H3/t12-,15-,16-/m0/s1
InChIKeyWAUFXFXKHQVFGA-RCBQFDQVSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4R,5R)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10377401
(4R,5R)-4,5-dicyclohexyl-2-ethyl-1,3,2-dioxaborolane
CID 10912368
(4S,5S)-4,5-dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 10354715
(4R,5R)-2-((1S)-1-Chloroethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10590228
tert-butyl-[(2R)-2-chloro-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-dimethylsilane
CID 10598658
(4S,5S)-4,5-dicyclohexyl-2-(dichloromethyl)-1,3,2-dioxaborolane
CID 15083765
(4R,5R)-2-[(1S)-1-chloropropyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15222423
(4S,5S)-2-[(2S)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 134960507
(4R,5R)-4,5-dicyclohexyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 135048199
(4S,5S)-2-(chloromethyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135048242
4,5-Dicyclohexyl-2-methyl-1,3,2-dioxaborolane
CID 18970935
2-Tert-butyl-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 20816344

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 135048970) is (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane is C[C@H](Cl)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is WAUFXFXKHQVFGA-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H28BClO2/c1-12(18)17-19-15(13-8-4-2-5-9-13)16(20-17)14-10-6-3-7-11-14/h12-16H,2-11H2,1H3/t12-,15-,16-/m0/s1.
What are the key properties of (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
(4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 298.66 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[(1R)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 135048970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).