trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate

C18H20O6 — CID 723569

IUPACtrans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3/t15-,16-/m1/s1
InChIKeyWUYSYSSMKKOSRN-HZPDHXFCSA-N
MW332.35 g/mol
LogP1.67
Rot. Bonds5

About trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate

trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 723569) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID723569
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nametrans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3/t15-,16-/m1/s1
InChIKeyWUYSYSSMKKOSRN-HZPDHXFCSA-N
XLogP1.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl (3R,4S)-1-(2-methylphenyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 102503671
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (5R)-3-oxo-5-phenyloxolane-2-carboxylate
CID 15310447

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 723569) is trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1c1ccccc1.
What is the InChIKey of trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is WUYSYSSMKKOSRN-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 723569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).