diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate

C19H22O8 — CID 25213167

IUPACdiethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H22O8/c1-5-24-16(22)19(17(23)25-6-2,12-10-8-7-9-11-12)13-14(20)26-18(3,4)27-15(13)21/h7-11,13H,5-6H2,1-4H3
InChIKeyCAVUWVBBYSYUDJ-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.50
Rot. Bonds6

About diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate

diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate (PubChem CID 25213167) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
PubChem CID25213167
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Namediethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H22O8/c1-5-24-16(22)19(17(23)25-6-2,12-10-8-7-9-11-12)13-14(20)26-18(3,4)27-15(13)21/h7-11,13H,5-6H2,1-4H3
InChIKeyCAVUWVBBYSYUDJ-UHFFFAOYSA-N
XLogP1.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate (CID 25213167) is diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate is CCOC(=O)C(C(=O)OCC)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate?
The InChIKey is CAVUWVBBYSYUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8/c1-5-24-16(22)19(17(23)25-6-2,12-10-8-7-9-11-12)13-14(20)26-18(3,4)27-15(13)21/h7-11,13H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate?
diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate has a molecular weight of 378.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate is sourced from PubChem (CID 25213167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).