diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate

C20H24O5 — CID 15498417

IUPACdiethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@H](C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C20H24O5/c1-4-24-18(22)20(19(23)25-5-2)13-9-12-16(14(20)3)17(21)15-10-7-6-8-11-15/h6-12,14,16H,4-5,13H2,1-3H3/t14-,16+/m1/s1
InChIKeyNPFSEHDWAUYDFK-ZBFHGGJFSA-N
MW344.41 g/mol
LogP3.19
Rot. Bonds6

About diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate

diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 15498417) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID15498417
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C[C@H](C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C20H24O5/c1-4-24-18(22)20(19(23)25-5-2)13-9-12-16(14(20)3)17(21)15-10-7-6-8-11-15/h6-12,14,16H,4-5,13H2,1-3H3/t14-,16+/m1/s1
InChIKeyNPFSEHDWAUYDFK-ZBFHGGJFSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
ethyl (5S)-5-methyl-1-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 90367073
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
CID 156767207
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate (CID 15498417) is diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C[C@H](C(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is NPFSEHDWAUYDFK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-24-18(22)20(19(23)25-5-2)13-9-12-16(14(20)3)17(21)15-10-7-6-8-11-15/h6-12,14,16H,4-5,13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate?
diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,6R)-5-benzoyl-6-methylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 15498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).