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

C17H18Cl2O4 — CID 25426402

IUPACethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)C[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C17H18Cl2O4/c1-2-23-16(21)15-11(8-14(18)19)9-17(22,10-13(15)20)12-6-4-3-5-7-12/h3-8,11,15,22H,2,9-10H2,1H3/t11-,15-,17-/m0/s1
InChIKeyMLKPLBAELXSACH-KCTSRDHCSA-N
MW357.23 g/mol
LogP3.35
Rot. Bonds4

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

ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate (PubChem CID 25426402) has the molecular formula C17H18Cl2O4 and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
PubChem CID25426402
Molecular FormulaC17H18Cl2O4
Molecular Weight357.23 g/mol
Exact Mass356.06
IUPAC Nameethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)C[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C17H18Cl2O4/c1-2-23-16(21)15-11(8-14(18)19)9-17(22,10-13(15)20)12-6-4-3-5-7-12/h3-8,11,15,22H,2,9-10H2,1H3/t11-,15-,17-/m0/s1
InChIKeyMLKPLBAELXSACH-KCTSRDHCSA-N
XLogP3.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.35
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 2-(2,2-dichloroethenyl)-4-hydroxy-4-(4-nitrophenyl)-6-oxocyclohexane-1-carboxylate
CID 88544972
ethyl 4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 3736836
ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 6579319
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 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
CID 178172467
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate (CID 25426402) is ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)C[C@@H]1C=C(Cl)Cl.
What is the InChIKey of ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate?
The InChIKey is MLKPLBAELXSACH-KCTSRDHCSA-N. The full InChI is InChI=1S/C17H18Cl2O4/c1-2-23-16(21)15-11(8-14(18)19)9-17(22,10-13(15)20)12-6-4-3-5-7-12/h3-8,11,15,22H,2,9-10H2,1H3/t11-,15-,17-/m0/s1.
What are the key properties of ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate?
ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S)-2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 25426402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).