ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C25H28O7 — CID 99803062

IUPACethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28O7/c1-6-32-25(27)24-20(19-13-16(28-2)8-10-22(19)30-4)11-15(12-21(24)26)18-9-7-17(29-3)14-23(18)31-5/h7-10,12-14,20,24H,6,11H2,1-5H3/t20-,24-/m1/s1
InChIKeyOUOOMVUXUAAODH-HYBUGGRVSA-N
MW440.49 g/mol
LogP4.04
Rot. Bonds8

About ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 99803062) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID99803062
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Nameethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H28O7/c1-6-32-25(27)24-20(19-13-16(28-2)8-10-22(19)30-4)11-15(12-21(24)26)18-9-7-17(29-3)14-23(18)31-5/h7-10,12-14,20,24H,6,11H2,1-5H3/t20-,24-/m1/s1
InChIKeyOUOOMVUXUAAODH-HYBUGGRVSA-N
XLogP4.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86805893
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798530
ethyl (1S,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 151398790
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 99803062) is ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is OUOOMVUXUAAODH-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H28O7/c1-6-32-25(27)24-20(19-13-16(28-2)8-10-22(19)30-4)11-15(12-21(24)26)18-9-7-17(29-3)14-23(18)31-5/h7-10,12-14,20,24H,6,11H2,1-5H3/t20-,24-/m1/s1.
What are the key properties of ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99803062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).