dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

C21H28O6 — CID 1119677

IUPACdipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H28O6/c1-12(2)26-19(23)17-15(22)11-21(5,25)18(20(24)27-13(3)4)16(17)14-9-7-6-8-10-14/h6-10,12-13,16-18,25H,11H2,1-5H3/t16-,17-,18-,21+/m1/s1
InChIKeyFMJOKPRBXJEFND-IKVWTGGYSA-N
MW376.45 g/mol
LogP2.63
Rot. Bonds5

About dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 1119677) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID1119677
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namedipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H28O6/c1-12(2)26-19(23)17-15(22)11-21(5,25)18(20(24)27-13(3)4)16(17)14-9-7-6-8-10-14/h6-10,12-13,16-18,25H,11H2,1-5H3/t16-,17-,18-,21+/m1/s1
InChIKeyFMJOKPRBXJEFND-IKVWTGGYSA-N
XLogP2.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
dipropan-2-yl (1R,2R,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 7098171
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 1125645
dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51399752
dipropan-2-yl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4527695
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
dipropan-2-yl (1S,2S,3S,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124718493
dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1125640
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
dipropan-2-yl (1R,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236230

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 1119677) is dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is FMJOKPRBXJEFND-IKVWTGGYSA-N. The full InChI is InChI=1S/C21H28O6/c1-12(2)26-19(23)17-15(22)11-21(5,25)18(20(24)27-13(3)4)16(17)14-9-7-6-8-10-14/h6-10,12-13,16-18,25H,11H2,1-5H3/t16-,17-,18-,21+/m1/s1.
What are the key properties of dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 1119677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).