2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole

C14H19BO2 — CID 10823325

IUPAC2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole
SMILESC[C@H]1CCCC[C@]1(C)B1Oc2ccccc2O1
InChIInChI=1S/C14H19BO2/c1-11-7-5-6-10-14(11,2)15-16-12-8-3-4-9-13(12)17-15/h3-4,8-9,11H,5-7,10H2,1-2H3/t11-,14-/m0/s1
InChIKeyXYKBIERYZZYTLZ-FZMZJTMJSA-N
MW230.12 g/mol
LogP3.92
Rot. Bonds1

About 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole

2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole (PubChem CID 10823325) has the molecular formula C14H19BO2 and a molecular weight of 230.12 g/mol. Its IUPAC name is 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole
PubChem CID10823325
Molecular FormulaC14H19BO2
Molecular Weight230.12 g/mol
Exact Mass230.15
IUPAC Name2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole
SMILESC[C@H]1CCCC[C@]1(C)B1Oc2ccccc2O1
InChIInChI=1S/C14H19BO2/c1-11-7-5-6-10-14(11,2)15-16-12-8-3-4-9-13(12)17-15/h3-4,8-9,11H,5-7,10H2,1-2H3/t11-,14-/m0/s1
InChIKeyXYKBIERYZZYTLZ-FZMZJTMJSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole (CID 10823325) is 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole is C[C@H]1CCCC[C@]1(C)B1Oc2ccccc2O1.
What is the InChIKey of 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole?
The InChIKey is XYKBIERYZZYTLZ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H19BO2/c1-11-7-5-6-10-14(11,2)15-16-12-8-3-4-9-13(12)17-15/h3-4,8-9,11H,5-7,10H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole?
2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole has a molecular weight of 230.12 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 10823325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).