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

C16H28BClO2 — CID 10590228

IUPAC(4R,5R)-2-[(1S)-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-/m1/s1
InChIKeyWAUFXFXKHQVFGA-DAXOMENPSA-N
MW298.66 g/mol
LogP4.59
Rot. Bonds3

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

(4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 10590228) has the molecular formula C16H28BClO2 and a molecular weight of 298.66 g/mol. Its IUPAC name is (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID10590228
Molecular FormulaC16H28BClO2
Molecular Weight298.66 g/mol
Exact Mass298.19
IUPAC Name(4R,5R)-2-[(1S)-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-/m1/s1
InChIKeyWAUFXFXKHQVFGA-DAXOMENPSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 10590228) is (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-2-[(1S)-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 (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is WAUFXFXKHQVFGA-DAXOMENPSA-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-/m1/s1.
What are the key properties of (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane?
(4R,5R)-2-[(1S)-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 (4R,5R)-2-[(1S)-1-chloroethyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10590228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).