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

C25H34O8 — CID 3834685

IUPACditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34O8/c1-23(2,3)32-21(28)18-16(26)13-25(7,30)19(22(29)33-24(4,5)6)17(18)14-9-11-15(12-10-14)20(27)31-8/h9-12,17-19,30H,13H2,1-8H3
InChIKeyNWQZSXJTPDQDFV-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.20
Rot. Bonds4

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

ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3834685) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3834685
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Nameditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34O8/c1-23(2,3)32-21(28)18-16(26)13-25(7,30)19(22(29)33-24(4,5)6)17(18)14-9-11-15(12-10-14)20(27)31-8/h9-12,17-19,30H,13H2,1-8H3
InChIKeyNWQZSXJTPDQDFV-UHFFFAOYSA-N
XLogP3.20
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7086945
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 (1R,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98229927
dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51399752
dipropan-2-yl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4527695
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2888889
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dimethyl (1R,2R,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870067

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3834685) is ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)c1ccc(C2C(C(=O)OC(C)(C)C)C(=O)CC(C)(O)C2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is NWQZSXJTPDQDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O8/c1-23(2,3)32-21(28)18-16(26)13-25(7,30)19(22(29)33-24(4,5)6)17(18)14-9-11-15(12-10-14)20(27)31-8/h9-12,17-19,30H,13H2,1-8H3.
What are the key properties of ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 462.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3834685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).