dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C19H24O7 — CID 11870072

IUPACdimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H24O7/c1-5-26-12-8-6-11(7-9-12)14-15(17(21)24-3)13(20)10-19(2,23)16(14)18(22)25-4/h6-9,14-16,23H,5,10H2,1-4H3/t14-,15+,16+,19-/m1/s1
InChIKeyWFEUSWMZEFNFQO-PASDCYSWSA-N
MW364.39 g/mol
LogP1.47
Rot. Bonds5

About dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 11870072) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID11870072
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Namedimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H24O7/c1-5-26-12-8-6-11(7-9-12)14-15(17(21)24-3)13(20)10-19(2,23)16(14)18(22)25-4/h6-9,14-16,23H,5,10H2,1-4H3/t14-,15+,16+,19-/m1/s1
InChIKeyWFEUSWMZEFNFQO-PASDCYSWSA-N
XLogP1.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 11870072) is dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is WFEUSWMZEFNFQO-PASDCYSWSA-N. The full InChI is InChI=1S/C19H24O7/c1-5-26-12-8-6-11(7-9-12)14-15(17(21)24-3)13(20)10-19(2,23)16(14)18(22)25-4/h6-9,14-16,23H,5,10H2,1-4H3/t14-,15+,16+,19-/m1/s1.
What are the key properties of dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 364.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11870072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).