diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate

C20H24O5 — CID 102204126

IUPACdiethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1
InChIKeyKEAADDPRMCRUFR-OTOKDRCRSA-N
MW344.41 g/mol
LogP2.83
Rot. Bonds6

About diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate

diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate (PubChem CID 102204126) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
PubChem CID102204126
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1
InChIKeyKEAADDPRMCRUFR-OTOKDRCRSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate (CID 102204126) is diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1.
What is the InChIKey of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The InChIKey is KEAADDPRMCRUFR-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1.
What are the key properties of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate has a molecular weight of 344.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate is sourced from PubChem (CID 102204126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).