diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

C21H29NO8 — CID 98651869

IUPACdiethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29NO8/c1-6-29-19(23)17-13(22-26)11-21(3,25)18(20(24)30-7-2)16(17)12-8-9-14(27-4)15(10-12)28-5/h8-10,16-18,25-26H,6-7,11H2,1-5H3/b22-13+/t16-,17-,18+,21-/m1/s1
InChIKeyZNVQSMZKLSSQDP-CAOWRXNHSA-N
MW423.46 g/mol
LogP2.13
Rot. Bonds7

About diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (PubChem CID 98651869) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
PubChem CID98651869
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Namediethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29NO8/c1-6-29-19(23)17-13(22-26)11-21(3,25)18(20(24)30-7-2)16(17)12-8-9-14(27-4)15(10-12)28-5/h8-10,16-18,25-26H,6-7,11H2,1-5H3/b22-13+/t16-,17-,18+,21-/m1/s1
InChIKeyZNVQSMZKLSSQDP-CAOWRXNHSA-N
XLogP2.13
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 660852
diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651848
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7097051
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
bis(prop-2-enyl) 2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 73325278
dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 26314085
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (CID 98651869) is diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is ZNVQSMZKLSSQDP-CAOWRXNHSA-N. The full InChI is InChI=1S/C21H29NO8/c1-6-29-19(23)17-13(22-26)11-21(3,25)18(20(24)30-7-2)16(17)12-8-9-14(27-4)15(10-12)28-5/h8-10,16-18,25-26H,6-7,11H2,1-5H3/b22-13+/t16-,17-,18+,21-/m1/s1.
What are the key properties of diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 423.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).