[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate

C39H60O7Si — CID 169299237

IUPAC[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OC[C@H]1OC(=O)[C@@](C)(O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H60O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-37(41)44-31-34-35(39(5,42)36(40)45-34)46-47(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,42H,6-18,25,30-31H2,1-5H3/t34-,35-,39+/m1/s1
InChIKeyUIJPVIJFOZMILL-BDNRVITGSA-N
MW668.99 g/mol
LogP8.24
Rot. Bonds21

About [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate

[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate (PubChem CID 169299237) has the molecular formula C39H60O7Si and a molecular weight of 668.99 g/mol. Its IUPAC name is [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
PubChem CID169299237
Molecular FormulaC39H60O7Si
Molecular Weight668.99 g/mol
Exact Mass668.41
IUPAC Name[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OC[C@H]1OC(=O)[C@@](C)(O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H60O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-37(41)44-31-34-35(39(5,42)36(40)45-34)46-47(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,42H,6-18,25,30-31H2,1-5H3/t34-,35-,39+/m1/s1
InChIKeyUIJPVIJFOZMILL-BDNRVITGSA-N
XLogP8.24
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(2R,3R,4S)-3-hexadecoxycarbonyloxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl carbonate
CID 169299275
benzyl [(2R,3R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] carbonate
CID 169299290
[(2R,3R,4S)-4-hydroxy-4-methyl-5-oxo-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl methyl carbonate
CID 169299289
tert-butyl-[3-(5-heptylfuran-2-yl)propoxy]-diphenylsilane
CID 140893830
tert-butyl-[(4-octoxycyclohexyl)methoxy]-diphenylsilane
CID 163204350
(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
CID 50915521
heptyl 7-phenylheptyl carbonate
CID 67251382
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
CID 11145784
2-O-[tert-butyl(dimethyl)silyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 91735887
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate?
The IUPAC name of [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate (CID 169299237) is [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate?
The canonical SMILES for [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=O)OC[C@H]1OC(=O)[C@@](C)(O)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate?
The InChIKey is UIJPVIJFOZMILL-BDNRVITGSA-N. The full InChI is InChI=1S/C39H60O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-37(41)44-31-34-35(39(5,42)36(40)45-34)46-47(38(2,3)4,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-35,42H,6-18,25,30-31H2,1-5H3/t34-,35-,39+/m1/s1.
What are the key properties of [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate?
[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate has a molecular weight of 668.99 g/mol, XLogP of 8.24, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate is sourced from PubChem (CID 169299237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).