1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate

C13H14O6 — CID 172654611

IUPAC1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
SMILESCOC(=O)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O6/c1-9(19-13(16)12(15)17-2)11(14)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyCAXNGXFIXGFGJU-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.83
Rot. Bonds4

About 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate

1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate (PubChem CID 172654611) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
PubChem CID172654611
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
SMILESCOC(=O)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O6/c1-9(19-13(16)12(15)17-2)11(14)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyCAXNGXFIXGFGJU-UHFFFAOYSA-N
XLogP0.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
benzyl (2S)-2-aminopropanoate
CID 726858
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
CID 122670397
(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate (CID 172654611) is 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate is COC(=O)C(=O)OC(C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate?
The InChIKey is CAXNGXFIXGFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-9(19-13(16)12(15)17-2)11(14)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate?
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate has a molecular weight of 266.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate is sourced from PubChem (CID 172654611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).