ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C25H36O8 — CID 2888889

IUPACditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H36O8/c1-23(2,3)32-21(27)19-15(26)13-25(7,29)20(22(28)33-24(4,5)6)18(19)14-10-11-16(30-8)17(12-14)31-9/h10-12,18-20,29H,13H2,1-9H3
InChIKeyYNKGDJWIHICHTQ-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.43
Rot. Bonds5

About ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2888889) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2888889
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Nameditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H36O8/c1-23(2,3)32-21(27)19-15(26)13-25(7,29)20(22(28)33-24(4,5)6)18(19)14-10-11-16(30-8)17(12-14)31-9/h10-12,18-20,29H,13H2,1-9H3
InChIKeyYNKGDJWIHICHTQ-UHFFFAOYSA-N
XLogP3.43
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 41032739
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
ditert-butyl (1S,2S,3R,4R)-4-hydroxy-2-(4-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98272786
ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 6555067
ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3834685
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3113100
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7097051
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2888889) is ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COc1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is YNKGDJWIHICHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-23(2,3)32-21(27)19-15(26)13-25(7,29)20(22(28)33-24(4,5)6)18(19)14-10-11-16(30-8)17(12-14)31-9/h10-12,18-20,29H,13H2,1-9H3.
What are the key properties of ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2888889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).