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

C39H60O7Si — CID 169299276

IUPAC[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]1(C)O
InChIInChI=1S/C39H60O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-37(41)46-35-34(45-36(40)39(35,5)42)31-44-47(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
InChIKeyPZZCQGPRSDGTRE-BDNRVITGSA-N
MW668.99 g/mol
LogP8.24
Rot. Bonds21

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

[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate (PubChem CID 169299276) has the molecular formula C39H60O7Si and a molecular weight of 668.99 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate
PubChem CID169299276
Molecular FormulaC39H60O7Si
Molecular Weight668.99 g/mol
Exact Mass668.41
IUPAC Name[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]1(C)O
InChIInChI=1S/C39H60O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-37(41)46-35-34(45-36(40)39(35,5)42)31-44-47(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
InChIKeyPZZCQGPRSDGTRE-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate?
The IUPAC name of [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate (CID 169299276) is [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate.
What is the SMILES notation for [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate?
The canonical SMILES for [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate?
The InChIKey is PZZCQGPRSDGTRE-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)46-35-34(45-36(40)39(35,5)42)31-44-47(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)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate?
[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] 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)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate is sourced from PubChem (CID 169299276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).