tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate

C35H71NO5Si — CID 24754735

IUPACtert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H71NO5Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-31(37)32-30(26-39-42(27(2)3,28(4)5)29(6)7)36(35(11,12)40-32)33(38)41-34(8,9)10/h27-32,37H,13-26H2,1-12H3/t30-,31-,32-/m0/s1
InChIKeyZRMUXLRFGPLMHR-CPCREDONSA-N
MW614.04 g/mol
LogP10.37
Rot. Bonds20

About tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 24754735) has the molecular formula C35H71NO5Si and a molecular weight of 614.04 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID24754735
Molecular FormulaC35H71NO5Si
Molecular Weight614.04 g/mol
Exact Mass613.51
IUPAC Nametert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H71NO5Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-31(37)32-30(26-39-42(27(2)3,28(4)5)29(6)7)36(35(11,12)40-32)33(38)41-34(8,9)10/h27-32,37H,13-26H2,1-12H3/t30-,31-,32-/m0/s1
InChIKeyZRMUXLRFGPLMHR-CPCREDONSA-N
XLogP10.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.04
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5S)-5-[(1R)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 24754736
tert-butyl (4S)-4-[(1S,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1,2,3-trihydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57385687
tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134881184
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
CID 10499722
(2R,4R)-N-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-(3-hydroxypropyl)pyrrolidine
CID 10666199
(2S,4R)-1-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[(S)-1,3-dihydroxypropyl]pyrrolidine
CID 10690892
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10906602
[3-[7-[Tert-butyl(dimethyl)silyl]oxyheptoxy]-2-methoxy-2-methylpropyl]-nonadecan-2-ylcarbamic acid
CID 19385581
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-hydroxybutyl)pyrrolidine-1-carboxylate
CID 19427869
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 19427908
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropyl)pyrrolidine-1-carboxylate
CID 19427932
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
CID 19428082

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate (CID 24754735) is tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC[C@H](O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZRMUXLRFGPLMHR-CPCREDONSA-N. The full InChI is InChI=1S/C35H71NO5Si/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-31(37)32-30(26-39-42(27(2)3,28(4)5)29(6)7)36(35(11,12)40-32)33(38)41-34(8,9)10/h27-32,37H,13-26H2,1-12H3/t30-,31-,32-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 614.04 g/mol, XLogP of 10.37, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 24754735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).