[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate

C20H20O6 — CID 125121015

IUPAC[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
SMILESC[C@H](OC(=O)[C@@H](C)OC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O6/c1-14(18(21)24-13-16-9-5-3-6-10-16)25-19(22)15(2)26-20(23)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t14-,15+/m0/s1
InChIKeyDNUREVSHVIEFRG-LSDHHAIUSA-N
MW356.37 g/mol
LogP2.91
Rot. Bonds7

About [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate

[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate (PubChem CID 125121015) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
PubChem CID125121015
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
SMILESC[C@H](OC(=O)[C@@H](C)OC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20O6/c1-14(18(21)24-13-16-9-5-3-6-10-16)25-19(22)15(2)26-20(23)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t14-,15+/m0/s1
InChIKeyDNUREVSHVIEFRG-LSDHHAIUSA-N
XLogP2.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
1-phenylmethoxyethyl benzoate
CID 147024135
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl benzoate
CID 2345
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096
(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate?
The IUPAC name of [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate (CID 125121015) is [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate is C[C@H](OC(=O)[C@@H](C)OC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate?
The InChIKey is DNUREVSHVIEFRG-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H20O6/c1-14(18(21)24-13-16-9-5-3-6-10-16)25-19(22)15(2)26-20(23)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate?
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate has a molecular weight of 356.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate is sourced from PubChem (CID 125121015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).