1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate

C17H22O6 — CID 102323443

IUPAC1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C17H22O6/c1-4-22-16(19)15(17(20)23-5-2)13(11-14(18)21-3)12-9-7-6-8-10-12/h6-10,13,15H,4-5,11H2,1-3H3/t13-/m0/s1
InChIKeyCXHZYEQZFWRGKT-ZDUSSCGKSA-N
MW322.36 g/mol
LogP2.08
Rot. Bonds8

About 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate

1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate (PubChem CID 102323443) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
PubChem CID102323443
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C17H22O6/c1-4-22-16(19)15(17(20)23-5-2)13(11-14(18)21-3)12-9-7-6-8-10-12/h6-10,13,15H,4-5,11H2,1-3H3/t13-/m0/s1
InChIKeyCXHZYEQZFWRGKT-ZDUSSCGKSA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
CID 10690466
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
CID 132540269
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate (CID 102323443) is 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate is CCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate?
The InChIKey is CXHZYEQZFWRGKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-22-16(19)15(17(20)23-5-2)13(11-14(18)21-3)12-9-7-6-8-10-12/h6-10,13,15H,4-5,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate?
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 102323443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).