tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate

C22H38O6Si — CID 135023999

IUPACtert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C22H38O6Si/c1-20(2,3)28-19(24)25-15-22(5)18(27-22)10-9-17-21(4,26-17)13-11-16(23)12-14-29(6,7)8/h16-18,23H,9-11,13,15H2,1-8H3/t16?,17-,18-,21-,22-/m0/s1
InChIKeyPYPOLVILZGSAGE-PNAXMACTSA-N
MW426.63 g/mol
LogP4.06
Rot. Bonds8

About tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate (PubChem CID 135023999) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
PubChem CID135023999
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Nametert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C22H38O6Si/c1-20(2,3)28-19(24)25-15-22(5)18(27-22)10-9-17-21(4,26-17)13-11-16(23)12-14-29(6,7)8/h16-18,23H,9-11,13,15H2,1-8H3/t16?,17-,18-,21-,22-/m0/s1
InChIKeyPYPOLVILZGSAGE-PNAXMACTSA-N
XLogP4.06
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate (CID 135023999) is tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate is CC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CCC(O)C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The InChIKey is PYPOLVILZGSAGE-PNAXMACTSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-20(2,3)28-19(24)25-15-22(5)18(27-22)10-9-17-21(4,26-17)13-11-16(23)12-14-29(6,7)8/h16-18,23H,9-11,13,15H2,1-8H3/t16?,17-,18-,21-,22-/m0/s1.
What are the key properties of tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate has a molecular weight of 426.63 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S)-3-[2-[(2S,3S)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate is sourced from PubChem (CID 135023999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).