1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C22H33BO4 — CID 149296152

IUPAC1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1c(CC(=O)C2CCC(C)(O)CC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H33BO4/c1-15-17(14-19(24)16-10-12-22(6,25)13-11-16)8-7-9-18(15)23-26-20(2,3)21(4,5)27-23/h7-9,16,25H,10-14H2,1-6H3
InChIKeyXVVDMTOVPKINSE-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 149296152) has the molecular formula C22H33BO4 and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID149296152
Molecular FormulaC22H33BO4
Molecular Weight372.31 g/mol
Exact Mass372.25
IUPAC Name1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1c(CC(=O)C2CCC(C)(O)CC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H33BO4/c1-15-17(14-19(24)16-10-12-22(6,25)13-11-16)8-7-9-18(15)23-26-20(2,3)21(4,5)27-23/h7-9,16,25H,10-14H2,1-6H3
InChIKeyXVVDMTOVPKINSE-UHFFFAOYSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 149296152) is 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is Cc1c(CC(=O)C2CCC(C)(O)CC2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is XVVDMTOVPKINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BO4/c1-15-17(14-19(24)16-10-12-22(6,25)13-11-16)8-7-9-18(15)23-26-20(2,3)21(4,5)27-23/h7-9,16,25H,10-14H2,1-6H3.
What are the key properties of 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 372.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylcyclohexyl)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 149296152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).