bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C22H26O7 — CID 3245327

IUPACbis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1
InChIInChI=1S/C22H26O7/c1-5-11-28-20(24)18-16(23)13-22(3,26)19(21(25)29-12-6-2)17(18)14-7-9-15(27-4)10-8-14/h5-10,17-19,26H,1-2,11-13H2,3-4H3
InChIKeyDBYOIXJDEDKIPS-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.19
Rot. Bonds8

About bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3245327) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3245327
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Namebis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1
InChIInChI=1S/C22H26O7/c1-5-11-28-20(24)18-16(23)13-22(3,26)19(21(25)29-12-6-2)17(18)14-7-9-15(27-4)10-8-14/h5-10,17-19,26H,1-2,11-13H2,3-4H3
InChIKeyDBYOIXJDEDKIPS-UHFFFAOYSA-N
XLogP2.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048
bis(prop-2-enyl) (1R,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11878639
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124719064
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 98273062
ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 41032739
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3657598
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3245327) is bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1.
What is the InChIKey of bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is DBYOIXJDEDKIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-5-11-28-20(24)18-16(23)13-22(3,26)19(21(25)29-12-6-2)17(18)14-7-9-15(27-4)10-8-14/h5-10,17-19,26H,1-2,11-13H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 402.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3245327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).