5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate

C27H40O10 — CID 157224737

IUPAC5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESCCC1(C(=O)O)COC(C)(C)OC1.CCC1(C(=O)OCC(=O)OCc2ccccc2)COC(C)(C)OC1
InChIInChI=1S/C18H24O6.C9H16O4/c1-4-18(12-23-17(2,3)24-13-18)16(20)22-11-15(19)21-10-14-8-6-5-7-9-14;1-4-9(7(10)11)5-12-8(2,3)13-6-9/h5-9H,4,10-13H2,1-3H3;4-6H2,1-3H3,(H,10,11)
InChIKeyATKIQDLRZDOIDN-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.70
Rot. Bonds8

About 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate

5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate (PubChem CID 157224737) has the molecular formula C27H40O10 and a molecular weight of 524.61 g/mol. Its IUPAC name is 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
PubChem CID157224737
Molecular FormulaC27H40O10
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESCCC1(C(=O)O)COC(C)(C)OC1.CCC1(C(=O)OCC(=O)OCc2ccccc2)COC(C)(C)OC1
InChIInChI=1S/C18H24O6.C9H16O4/c1-4-18(12-23-17(2,3)24-13-18)16(20)22-11-15(19)21-10-14-8-6-5-7-9-14;1-4-9(7(10)11)5-12-8(2,3)13-6-9/h5-9H,4,10-13H2,1-3H3;4-6H2,1-3H3,(H,10,11)
InChIKeyATKIQDLRZDOIDN-UHFFFAOYSA-N
XLogP3.70
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
CID 134235170
benzyl propanoate;hydrochloride
CID 140986165
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
4-(2-oxo-2-phenylmethoxyethyl)piperidine-4-carboxylic acid
CID 174550650
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
CID 164728573
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate (CID 157224737) is 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate is CCC1(C(=O)O)COC(C)(C)OC1.CCC1(C(=O)OCC(=O)OCc2ccccc2)COC(C)(C)OC1.
What is the InChIKey of 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is ATKIQDLRZDOIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6.C9H16O4/c1-4-18(12-23-17(2,3)24-13-18)16(20)22-11-15(19)21-10-14-8-6-5-7-9-14;1-4-9(7(10)11)5-12-8(2,3)13-6-9/h5-9H,4,10-13H2,1-3H3;4-6H2,1-3H3,(H,10,11).
What are the key properties of 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 157224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).