4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C21H28O8 — CID 122671184

IUPAC4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H28O8/c1-13(17(22)25-12-14-10-8-7-9-11-14)26-18(23)15-16(28-21(5,6)27-15)19(24)29-20(2,3)4/h7-11,13,15-16H,12H2,1-6H3/t13?,15-,16-/m1/s1
InChIKeyJFYKODCYAGXWID-GNHXQJIDSA-N
MW408.45 g/mol
LogP2.52
Rot. Bonds6

About 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 122671184) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID122671184
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H28O8/c1-13(17(22)25-12-14-10-8-7-9-11-14)26-18(23)15-16(28-21(5,6)27-15)19(24)29-20(2,3)4/h7-11,13,15-16H,12H2,1-6H3/t13?,15-,16-/m1/s1
InChIKeyJFYKODCYAGXWID-GNHXQJIDSA-N
XLogP2.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
CID 122670690
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
[(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
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 140818496
[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
CID 142213099
(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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 122671184) is 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is JFYKODCYAGXWID-GNHXQJIDSA-N. The full InChI is InChI=1S/C21H28O8/c1-13(17(22)25-12-14-10-8-7-9-11-14)26-18(23)15-16(28-21(5,6)27-15)19(24)29-20(2,3)4/h7-11,13,15-16H,12H2,1-6H3/t13?,15-,16-/m1/s1.
What are the key properties of 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 122671184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).