diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C20H26O7 — CID 42560003

IUPACdiethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-7-9-13(25-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16-,17+,20+/m1/s1
InChIKeyOYIOCGPIKHIYRT-WWNBULGVSA-N
MW378.42 g/mol
LogP1.86
Rot. Bonds6

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

diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 42560003) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID42560003
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Namediethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-7-9-13(25-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16-,17+,20+/m1/s1
InChIKeyOYIOCGPIKHIYRT-WWNBULGVSA-N
XLogP1.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.86
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 diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 42560003) is diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OYIOCGPIKHIYRT-WWNBULGVSA-N. The full InChI is InChI=1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-7-9-13(25-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16-,17+,20+/m1/s1.
What are the key properties of diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 42560003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).