dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H27BrO6 — CID 3129709

IUPACdipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(Br)cc1
InChIInChI=1S/C21H27BrO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3
InChIKeyDAZUGCLDGIPVCF-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.39
Rot. Bonds5

About dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3129709) has the molecular formula C21H27BrO6 and a molecular weight of 455.35 g/mol. Its IUPAC name is dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3129709
Molecular FormulaC21H27BrO6
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Namedipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(Br)cc1
InChIInChI=1S/C21H27BrO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3
InChIKeyDAZUGCLDGIPVCF-UHFFFAOYSA-N
XLogP3.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3129709) is dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(Br)cc1.
What is the InChIKey of dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is DAZUGCLDGIPVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3.
What are the key properties of dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 455.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3129709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).