tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate

C29H40O4Si — CID 10767091

IUPACtert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate
SMILESC#C[C@H](C)[C@H](OC(=O)OC(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O4Si/c1-10-22(2)26(32-27(30)33-28(4,5)6)23(3)21-31-34(29(7,8)9,24-17-13-11-14-18-24)25-19-15-12-16-20-25/h1,11-20,22-23,26H,21H2,2-9H3/t22-,23-,26-/m0/s1
InChIKeyUVVNRCLVXKINKP-FXSPECFOSA-N
MW480.72 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate

tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate (PubChem CID 10767091) has the molecular formula C29H40O4Si and a molecular weight of 480.72 g/mol. Its IUPAC name is tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate
PubChem CID10767091
Molecular FormulaC29H40O4Si
Molecular Weight480.72 g/mol
Exact Mass480.27
IUPAC Nametert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate
SMILESC#C[C@H](C)[C@H](OC(=O)OC(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O4Si/c1-10-22(2)26(32-27(30)33-28(4,5)6)23(3)21-31-34(29(7,8)9,24-17-13-11-14-18-24)25-19-15-12-16-20-25/h1,11-20,22-23,26H,21H2,2-9H3/t22-,23-,26-/m0/s1
InChIKeyUVVNRCLVXKINKP-FXSPECFOSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate with MolForge

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Related Compounds

tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate?
The IUPAC name of tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate (CID 10767091) is tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate?
The canonical SMILES for tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate is C#C[C@H](C)[C@H](OC(=O)OC(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate?
The InChIKey is UVVNRCLVXKINKP-FXSPECFOSA-N. The full InChI is InChI=1S/C29H40O4Si/c1-10-22(2)26(32-27(30)33-28(4,5)6)23(3)21-31-34(29(7,8)9,24-17-13-11-14-18-24)25-19-15-12-16-20-25/h1,11-20,22-23,26H,21H2,2-9H3/t22-,23-,26-/m0/s1.
What are the key properties of tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate?
tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate has a molecular weight of 480.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhex-5-yn-3-yl] carbonate is sourced from PubChem (CID 10767091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).