tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H43NO5Si — CID 53465943

IUPACtert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO5Si/c1-12-13-16(24)14-18(28-29(10,11)21(5,6)7)17-15-26-22(8,9)23(17)19(25)27-20(2,3)4/h12,16-18,24H,1,13-15H2,2-11H3/t16-,17+,18+/m1/s1
InChIKeyWBVDKRKABLXBRD-SQNIBIBYSA-N
MW429.67 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 53465943) has the molecular formula C22H43NO5Si and a molecular weight of 429.67 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID53465943
Molecular FormulaC22H43NO5Si
Molecular Weight429.67 g/mol
Exact Mass429.29
IUPAC Nametert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H43NO5Si/c1-12-13-16(24)14-18(28-29(10,11)21(5,6)7)17-15-26-22(8,9)23(17)19(25)27-20(2,3)4/h12,16-18,24H,1,13-15H2,2-11H3/t16-,17+,18+/m1/s1
InChIKeyWBVDKRKABLXBRD-SQNIBIBYSA-N
XLogP5.08
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 53465943) is tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CC[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WBVDKRKABLXBRD-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H43NO5Si/c1-12-13-16(24)14-18(28-29(10,11)21(5,6)7)17-15-26-22(8,9)23(17)19(25)27-20(2,3)4/h12,16-18,24H,1,13-15H2,2-11H3/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 429.67 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 53465943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).