tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate

C48H56N2O9 — CID 23250413

IUPACtert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)no2)COC1(C)C
InChIInChI=1S/C48H56N2O9/c1-47(2,3)58-46(51)50-38(32-56-48(50,4)5)26-39-27-40(49-59-39)42-44(54-30-36-22-14-8-15-23-36)45(55-31-37-24-16-9-17-25-37)43(53-29-35-20-12-7-13-21-35)41(57-42)33-52-28-34-18-10-6-11-19-34/h6-25,27,38,41-45H,26,28-33H2,1-5H3/t38-,41+,42-,43-,44-,45-/m0/s1
InChIKeyDVXABKDBBBFSLF-GAOKXYCISA-N
MW804.98 g/mol
LogP9.00
Rot. Bonds16

About tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 23250413) has the molecular formula C48H56N2O9 and a molecular weight of 804.98 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID23250413
Molecular FormulaC48H56N2O9
Molecular Weight804.98 g/mol
Exact Mass804.40
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)no2)COC1(C)C
InChIInChI=1S/C48H56N2O9/c1-47(2,3)58-46(51)50-38(32-56-48(50,4)5)26-39-27-40(49-59-39)42-44(54-30-36-22-14-8-15-23-36)45(55-31-37-24-16-9-17-25-37)43(53-29-35-20-12-7-13-21-35)41(57-42)33-52-28-34-18-10-6-11-19-34/h6-25,27,38,41-45H,26,28-33H2,1-5H3/t38-,41+,42-,43-,44-,45-/m0/s1
InChIKeyDVXABKDBBBFSLF-GAOKXYCISA-N
XLogP9.00
TPSA110.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10963615
tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359940
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101153021
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 23250413) is tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)no2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DVXABKDBBBFSLF-GAOKXYCISA-N. The full InChI is InChI=1S/C48H56N2O9/c1-47(2,3)58-46(51)50-38(32-56-48(50,4)5)26-39-27-40(49-59-39)42-44(54-30-36-22-14-8-15-23-36)45(55-31-37-24-16-9-17-25-37)43(53-29-35-20-12-7-13-21-35)41(57-42)33-52-28-34-18-10-6-11-19-34/h6-25,27,38,41-45H,26,28-33H2,1-5H3/t38-,41+,42-,43-,44-,45-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 804.98 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23250413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).