methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate

C21H33NO9 — CID 10906354

IUPACmethyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
SMILESCOC(=O)C(=O)C[C@@H]1OC(C)(C)N(C(C)=O)[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H33NO9/c1-11(23)22-15(13(28-19(22,2)3)9-12(24)18(25)26-8)17-16(30-21(6,7)31-17)14-10-27-20(4,5)29-14/h13-17H,9-10H2,1-8H3/t13-,14+,15+,16+,17+/m0/s1
InChIKeyKTFQSXYMHZJANG-MZBWOGCUSA-N
MW443.49 g/mol
LogP1.14
Rot. Bonds5

About methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate

methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate (PubChem CID 10906354) has the molecular formula C21H33NO9 and a molecular weight of 443.49 g/mol. Its IUPAC name is methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
PubChem CID10906354
Molecular FormulaC21H33NO9
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Namemethyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate
SMILESCOC(=O)C(=O)C[C@@H]1OC(C)(C)N(C(C)=O)[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H33NO9/c1-11(23)22-15(13(28-19(22,2)3)9-12(24)18(25)26-8)17-16(30-21(6,7)31-17)14-10-27-20(4,5)29-14/h13-17H,9-10H2,1-8H3/t13-,14+,15+,16+,17+/m0/s1
InChIKeyKTFQSXYMHZJANG-MZBWOGCUSA-N
XLogP1.14
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate with MolForge

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Related Compounds

methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
CID 164666395
L-Proline, 4-methoxy-1-methyl-5-oxo-4-(tetrahydro-2,3,4-trimethoxy-2-furanyl)-, methyl ester
CID 22217235
Methyl 4-methoxy-1-methyl-5-oxo-4-(2,3,4-trimethoxyoxolan-2-yl)pyrrolidine-2-carboxylate
CID 595058
[(1S)-1-[(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(dimethylamino)-2-oxoethyl] acetate
CID 21729039
[(1R)-1-[(3aR,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(dimethylamino)-2-oxoethyl] acetate
CID 21729043
(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid
CID 44511283
(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid
CID 71497405
2-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]acetic acid
CID 101009332
1-O'-tert-butyl 2-O'-ethyl (2'S,3aR,4R,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
CID 102416801

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate?
The IUPAC name of methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate (CID 10906354) is methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate is COC(=O)C(=O)C[C@@H]1OC(C)(C)N(C(C)=O)[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate?
The InChIKey is KTFQSXYMHZJANG-MZBWOGCUSA-N. The full InChI is InChI=1S/C21H33NO9/c1-11(23)22-15(13(28-19(22,2)3)9-12(24)18(25)26-8)17-16(30-21(6,7)31-17)14-10-27-20(4,5)29-14/h13-17H,9-10H2,1-8H3/t13-,14+,15+,16+,17+/m0/s1.
What are the key properties of methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate?
methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate has a molecular weight of 443.49 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R,5S)-3-acetyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-2-oxopropanoate is sourced from PubChem (CID 10906354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).