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

C23H28O6 — CID 124719064

IUPACbis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C23H28O6/c1-5-12-28-21(25)19-17(24)14-23(4,27)20(22(26)29-13-6-2)18(19)16-10-8-15(7-3)9-11-16/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3/t18-,19+,20+,23-/m0/s1
InChIKeyGEMBFCQMJVVCKL-VAWZGJIGSA-N
MW400.47 g/mol
LogP2.75
Rot. Bonds8

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

bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 124719064) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID124719064
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Namebis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C23H28O6/c1-5-12-28-21(25)19-17(24)14-23(4,27)20(22(26)29-13-6-2)18(19)16-10-8-15(7-3)9-11-16/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3/t18-,19+,20+,23-/m0/s1
InChIKeyGEMBFCQMJVVCKL-VAWZGJIGSA-N
XLogP2.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 124719064) is bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(CC)cc1.
What is the InChIKey of bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is GEMBFCQMJVVCKL-VAWZGJIGSA-N. The full InChI is InChI=1S/C23H28O6/c1-5-12-28-21(25)19-17(24)14-23(4,27)20(22(26)29-13-6-2)18(19)16-10-8-15(7-3)9-11-16/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3/t18-,19+,20+,23-/m0/s1.
What are the key properties of bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 124719064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).