3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

C20H28O5 — CID 178184638

IUPAC3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1CC(=O)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C20H28O5/c1-20(2,3)19(22)24-11-7-10-16-12-17(21)18(25-16)14-23-13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyCLZRLNIYMKQHJI-WMZOPIPTSA-N
MW348.44 g/mol
LogP3.30
Rot. Bonds8

About 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184638) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID178184638
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1CC(=O)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C20H28O5/c1-20(2,3)19(22)24-11-7-10-16-12-17(21)18(25-16)14-23-13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyCLZRLNIYMKQHJI-WMZOPIPTSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
CID 15893535
[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117939
3-[[(1R,3S)-3-(phenylmethoxymethyl)-1,3-dihydro-2-benzofuran-1-yl]oxy]propyl acetate
CID 101012842
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10860183
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate
CID 101114940
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184638) is 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1CC(=O)[C@H](COCc2ccccc2)O1.
What is the InChIKey of 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is CLZRLNIYMKQHJI-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28O5/c1-20(2,3)19(22)24-11-7-10-16-12-17(21)18(25-16)14-23-13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 348.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-oxo-5-(phenylmethoxymethyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).