dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H28O8 — CID 3113100

IUPACdimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)C(=O)CC(C)(O)C2C(=O)OC)cc1OC
InChIInChI=1S/C21H28O8/c1-6-9-29-14-8-7-12(10-15(14)26-3)16-17(19(23)27-4)13(22)11-21(2,25)18(16)20(24)28-5/h7-8,10,16-18,25H,6,9,11H2,1-5H3
InChIKeyOVBSUKWMFCUTJV-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.87
Rot. Bonds7

About dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3113100) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3113100
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Namedimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)C(=O)CC(C)(O)C2C(=O)OC)cc1OC
InChIInChI=1S/C21H28O8/c1-6-9-29-14-8-7-12(10-15(14)26-3)16-17(19(23)27-4)13(22)11-21(2,25)18(16)20(24)28-5/h7-8,10,16-18,25H,6,9,11H2,1-5H3
InChIKeyOVBSUKWMFCUTJV-UHFFFAOYSA-N
XLogP1.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.87
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

dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 17383205
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2888889
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224980
1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233435
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7097051
dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11871088
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3113100) is dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCCOc1ccc(C2C(C(=O)OC)C(=O)CC(C)(O)C2C(=O)OC)cc1OC.
What is the InChIKey of dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OVBSUKWMFCUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-6-9-29-14-8-7-12(10-15(14)26-3)16-17(19(23)27-4)13(22)11-21(2,25)18(16)20(24)28-5/h7-8,10,16-18,25H,6,9,11H2,1-5H3.
What are the key properties of dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3113100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).