ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate

C17H22O5 — CID 15305833

IUPACethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C17H22O5/c1-4-20-15(19)10-13(12-8-6-5-7-9-12)16-14(18)11-21-17(2,3)22-16/h5-9,13,16H,4,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyOCWMTDKXLOVBFP-CJNGLKHVSA-N
MW306.36 g/mol
LogP2.44
Rot. Bonds5

About ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate

ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate (PubChem CID 15305833) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
PubChem CID15305833
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C17H22O5/c1-4-20-15(19)10-13(12-8-6-5-7-9-12)16-14(18)11-21-17(2,3)22-16/h5-9,13,16H,4,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyOCWMTDKXLOVBFP-CJNGLKHVSA-N
XLogP2.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 177430587
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
CID 102145426
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
CID 11623638
ethyl (3S)-3-phenyl-3-[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoate
CID 177404686
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate (CID 15305833) is ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate is CCOC(=O)C[C@H](c1ccccc1)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate?
The InChIKey is OCWMTDKXLOVBFP-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-20-15(19)10-13(12-8-6-5-7-9-12)16-14(18)11-21-17(2,3)22-16/h5-9,13,16H,4,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate?
ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 15305833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).