ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

C21H21ClO4 — CID 6579319

IUPACethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H21ClO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3/t17-,19-,21+/m0/s1
InChIKeyDDDMZQZGOCQJOC-HFSMHLIXSA-N
MW372.85 g/mol
LogP3.85
Rot. Bonds4

About ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 6579319) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
PubChem CID6579319
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Nameethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H21ClO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3/t17-,19-,21+/m0/s1
InChIKeyDDDMZQZGOCQJOC-HFSMHLIXSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 3736836
ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 67991837
ethyl 4-(furan-2-yl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 15209456
ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
CID 25426402
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate
CID 88544972
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 19898289

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (CID 6579319) is ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is DDDMZQZGOCQJOC-HFSMHLIXSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3/t17-,19-,21+/m0/s1.
What are the key properties of ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 6579319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).