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

C25H28O7 — CID 99798530

IUPACethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C25H28O7/c1-6-32-25(27)23-20(19-8-7-9-22(30-4)24(19)31-5)12-16(13-21(23)26)15-10-17(28-2)14-18(11-15)29-3/h7-11,13-14,20,23H,6,12H2,1-5H3/t20-,23-/m0/s1
InChIKeyXHGTYVDXGACGAX-REWPJTCUSA-N
MW440.49 g/mol
LogP4.04
Rot. Bonds8

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

ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 99798530) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID99798530
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Nameethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C25H28O7/c1-6-32-25(27)23-20(19-8-7-9-22(30-4)24(19)31-5)12-16(13-21(23)26)15-10-17(28-2)14-18(11-15)29-3/h7-11,13-14,20,23H,6,12H2,1-5H3/t20-,23-/m0/s1
InChIKeyXHGTYVDXGACGAX-REWPJTCUSA-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 (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1R,6R)-6-(2-chloro-6-fluorophenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798686
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697
ethyl 6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86820216
ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99803062
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801475
ethyl (1R,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 99798530) is ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XHGTYVDXGACGAX-REWPJTCUSA-N. The full InChI is InChI=1S/C25H28O7/c1-6-32-25(27)23-20(19-8-7-9-22(30-4)24(19)31-5)12-16(13-21(23)26)15-10-17(28-2)14-18(11-15)29-3/h7-11,13-14,20,23H,6,12H2,1-5H3/t20-,23-/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-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 (1S,6R)-6-(2,3-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 99798530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).