bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

C24H30O6 — CID 98273062

IUPACbis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30O6/c1-6-12-29-22(26)20-18(25)14-24(5,28)21(23(27)30-13-7-2)19(20)17-10-8-16(9-11-17)15(3)4/h6-11,15,19-21,28H,1-2,12-14H2,3-5H3/t19-,20-,21+,24+/m1/s1
InChIKeyARGWFZYTCMXASJ-YOEKFXIASA-N
MW414.50 g/mol
LogP3.31
Rot. Bonds8

About bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 98273062) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID98273062
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namebis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H30O6/c1-6-12-29-22(26)20-18(25)14-24(5,28)21(23(27)30-13-7-2)19(20)17-10-8-16(9-11-17)15(3)4/h6-11,15,19-21,28H,1-2,12-14H2,3-5H3/t19-,20-,21+,24+/m1/s1
InChIKeyARGWFZYTCMXASJ-YOEKFXIASA-N
XLogP3.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.31
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,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of 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) is bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is ARGWFZYTCMXASJ-YOEKFXIASA-N. The full InChI is InChI=1S/C24H30O6/c1-6-12-29-22(26)20-18(25)14-24(5,28)21(23(27)30-13-7-2)19(20)17-10-8-16(9-11-17)15(3)4/h6-11,15,19-21,28H,1-2,12-14H2,3-5H3/t19-,20-,21+,24+/m1/s1.
What are the key properties of bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.31, 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,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98273062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).