tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO9 — CID 134880949

IUPACtert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@H]1O[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C[C@@](O)([C@@H](O)CO)[C@H]1O
InChIInChI=1S/C18H33NO9/c1-16(2,3)28-15(23)19-10(9-26-17(19,4)5)11-7-18(24,12(21)8-20)13(22)14(25-6)27-11/h10-14,20-22,24H,7-9H2,1-6H3/t10-,11+,12+,13+,14+,18-/m1/s1
InChIKeyLPVSXBIYRIWQIN-NWABDCGUSA-N
MW407.46 g/mol
LogP-0.44
Rot. Bonds4

About tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134880949) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134880949
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Nametert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCO[C@H]1O[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C[C@@](O)([C@@H](O)CO)[C@H]1O
InChIInChI=1S/C18H33NO9/c1-16(2,3)28-15(23)19-10(9-26-17(19,4)5)11-7-18(24,12(21)8-20)13(22)14(25-6)27-11/h10-14,20-22,24H,7-9H2,1-6H3/t10-,11+,12+,13+,14+,18-/m1/s1
InChIKeyLPVSXBIYRIWQIN-NWABDCGUSA-N
XLogP-0.44
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl (4R)-4-[(2S,4R,5R,6S)-5-acetyloxy-4-[(1S)-1,2-diacetyloxyethyl]-4-hydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21575914
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969827
beta-L-Ribopyranose, 5-C-(3-((1,1-dimethylethoxy)carbonyl)-2,2-dimethyl-4-oxazolidinyl)-, 1,2,3,4-tetraacetate, (5R(R))-
CID 178237
Tert-butyl 2,2-dimethyl-4-(3,4,5,6-tetraacetyloxyoxan-2-yl)-1,3-oxazolidine-3-carboxylate
CID 178358
(2S)-2-[1-Hydroxy-4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-1-pyrrolidinecarboxylic acid tert-butyl ester
CID 101323097
tert-butyl 4-[(1R)-1-hydroxy-4-(oxan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60028719
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68986301
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 70987481
[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid
CID 118511002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134880949) is tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CO[C@H]1O[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C[C@@](O)([C@@H](O)CO)[C@H]1O.
What is the InChIKey of tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LPVSXBIYRIWQIN-NWABDCGUSA-N. The full InChI is InChI=1S/C18H33NO9/c1-16(2,3)28-15(23)19-10(9-26-17(19,4)5)11-7-18(24,12(21)8-20)13(22)14(25-6)27-11/h10-14,20-22,24H,7-9H2,1-6H3/t10-,11+,12+,13+,14+,18-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 407.46 g/mol, XLogP of -0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134880949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).