(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile

C24H41BClNO2 — CID 135048452

About (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile

(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile (PubChem CID 135048452) has the molecular formula C24H41BClNO2 and a molecular weight of 421.86 g/mol. Its IUPAC name is (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile.

Molecular Properties

• Compound Name: (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile
• PubChem CID: 135048452
• Molecular Formula: C24H41BClNO2
• Molecular Weight: 421.86 g/mol
• Exact Mass: 421.29
• IUPAC Name: (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile
• SMILES: CCCC[C@@H](CC(C)C#N)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
• InChI: InChI=1S/C24H41BClNO2/c1-3-4-11-21(16-18(2)17-27)24(26)25-28-22(19-12-7-5-8-13-19)23(29-25)20-14-9-6-10-15-20/h18-24H,3-16H2,1-2H3/t18?,21-,22+,23+,24+/m0/s1
• InChIKey: YDXLNNWVCOTCES-KHCDCHQFSA-N
• XLogP: 6.92
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile?

The IUPAC name of (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile (CID 135048452) is (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile.

What is the SMILES notation for (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile?

The canonical SMILES for (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile is CCCC[C@@H](CC(C)C#N)[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.

What is the InChIKey of (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile?

The InChIKey is YDXLNNWVCOTCES-KHCDCHQFSA-N. The full InChI is InChI=1S/C24H41BClNO2/c1-3-4-11-21(16-18(2)17-27)24(26)25-28-22(19-12-7-5-8-13-19)23(29-25)20-14-9-6-10-15-20/h18-24H,3-16H2,1-2H3/t18?,21-,22+,23+,24+/m0/s1.

What are the key properties of (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile?

(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile has a molecular weight of 421.86 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile is sourced from PubChem (CID 135048452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).