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

C20H25BrO7 — CID 7097051

IUPACdiethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-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)c(Br)c1
InChIInChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-14(26-4)12(21)9-11/h7-9,15-17,25H,5-6,10H2,1-4H3/t15-,16-,17+,20-/m0/s1
InChIKeyXOELAUOMTDQLPE-LJCCNALRSA-N
MW457.32 g/mol
LogP2.62
Rot. Bonds6

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

diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7097051) has the molecular formula C20H25BrO7 and a molecular weight of 457.32 g/mol. Its IUPAC name is diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7097051
Molecular FormulaC20H25BrO7
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Namediethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-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)c(Br)c1
InChIInChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-14(26-4)12(21)9-11/h7-9,15-17,25H,5-6,10H2,1-4H3/t15-,16-,17+,20-/m0/s1
InChIKeyXOELAUOMTDQLPE-LJCCNALRSA-N
XLogP2.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.62
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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Related Compounds

diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 660852
diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651869
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 99719546

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7097051) is diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-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)c(Br)c1.
What is the InChIKey of diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XOELAUOMTDQLPE-LJCCNALRSA-N. The full InChI is InChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-14(26-4)12(21)9-11/h7-9,15-17,25H,5-6,10H2,1-4H3/t15-,16-,17+,20-/m0/s1.
What are the key properties of diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 457.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7097051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).