[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate

C23H37NO6Si — CID 134974050

IUPAC[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([C@@H]2O[C@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C23H37NO6Si/c1-16(25)27-21-13-19(24(29-21)14-18-11-9-8-10-12-18)22-20(15-26-17(2)28-22)30-31(6,7)23(3,4)5/h8-12,17,19-22H,13-15H2,1-7H3/t17-,19+,20-,21-,22+/m1/s1
InChIKeyRPWCOPVVBLPBFH-BLCKVISQSA-N
MW451.64 g/mol
LogP4.23
Rot. Bonds6

About [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate

[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate (PubChem CID 134974050) has the molecular formula C23H37NO6Si and a molecular weight of 451.64 g/mol. Its IUPAC name is [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
PubChem CID134974050
Molecular FormulaC23H37NO6Si
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]([C@@H]2O[C@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1
InChIInChI=1S/C23H37NO6Si/c1-16(25)27-21-13-19(24(29-21)14-18-11-9-8-10-12-18)22-20(15-26-17(2)28-22)30-31(6,7)23(3,4)5/h8-12,17,19-22H,13-15H2,1-7H3/t17-,19+,20-,21-,22+/m1/s1
InChIKeyRPWCOPVVBLPBFH-BLCKVISQSA-N
XLogP4.23
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate with MolForge

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Related Compounds

(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
[(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11738744
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate?
The IUPAC name of [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate (CID 134974050) is [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate.
What is the SMILES notation for [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate?
The canonical SMILES for [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate is CC(=O)O[C@H]1C[C@@H]([C@@H]2O[C@H](C)OC[C@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O1.
What is the InChIKey of [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate?
The InChIKey is RPWCOPVVBLPBFH-BLCKVISQSA-N. The full InChI is InChI=1S/C23H37NO6Si/c1-16(25)27-21-13-19(24(29-21)14-18-11-9-8-10-12-18)22-20(15-26-17(2)28-22)30-31(6,7)23(3,4)5/h8-12,17,19-22H,13-15H2,1-7H3/t17-,19+,20-,21-,22+/m1/s1.
What are the key properties of [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate?
[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate has a molecular weight of 451.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 134974050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).