[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

C13H22O7 — CID 58669031

IUPAC[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O7/c1-7(14)10(15)18-8(2)11(16)19-9(3)12(17)20-13(4,5)6/h7-9,14H,1-6H3/t7-,8-,9-/m0/s1
InChIKeyJMCIAZKDKMLRTF-CIUDSAMLSA-N
MW290.31 g/mol
LogP0.57
Rot. Bonds5

About [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (PubChem CID 58669031) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
PubChem CID58669031
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O7/c1-7(14)10(15)18-8(2)11(16)19-9(3)12(17)20-13(4,5)6/h7-9,14H,1-6H3/t7-,8-,9-/m0/s1
InChIKeyJMCIAZKDKMLRTF-CIUDSAMLSA-N
XLogP0.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate with MolForge

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Related Compounds

[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
[1-(3-methylbutan-2-yloxy)-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 171574306
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
[(2S)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxopropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 139213145
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] piperidine-1-carboxylate
CID 91068339
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
potassium;hydride;2-(2-hydroxypropanoyloxy)propanoic acid
CID 173006474
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
1-O-(2,5-dioxopyrrolidin-1-yl) 4-O-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R)-2,3-diacetyloxybutanedioate
CID 122670909

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The IUPAC name of [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (CID 58669031) is [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.
What is the SMILES notation for [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The canonical SMILES for [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The InChIKey is JMCIAZKDKMLRTF-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H22O7/c1-7(14)10(15)18-8(2)11(16)19-9(3)12(17)20-13(4,5)6/h7-9,14H,1-6H3/t7-,8-,9-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate has a molecular weight of 290.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 58669031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).