methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C31H36O5SSi — CID 10482626

IUPACmethyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O5SSi/c1-31(2,3)38(24-16-10-6-11-17-24,25-18-12-7-13-19-25)35-21-20-27-26(22-28(32)34-4)29(30(33)36-27)37-23-14-8-5-9-15-23/h5-19,26-27,29H,20-22H2,1-4H3/t26-,27-,29+/m1/s1
InChIKeyXWOLFTQDSINJLU-QQJNOOCOSA-N
MW548.78 g/mol
LogP5.22
Rot. Bonds10

About methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10482626) has the molecular formula C31H36O5SSi and a molecular weight of 548.78 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10482626
Molecular FormulaC31H36O5SSi
Molecular Weight548.78 g/mol
Exact Mass548.21
IUPAC Namemethyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H36O5SSi/c1-31(2,3)38(24-16-10-6-11-17-24,25-18-12-7-13-19-25)35-21-20-27-26(22-28(32)34-4)29(30(33)36-27)37-23-14-8-5-9-15-23/h5-19,26-27,29H,20-22H2,1-4H3/t26-,27-,29+/m1/s1
InChIKeyXWOLFTQDSINJLU-QQJNOOCOSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10482626) is methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is XWOLFTQDSINJLU-QQJNOOCOSA-N. The full InChI is InChI=1S/C31H36O5SSi/c1-31(2,3)38(24-16-10-6-11-17-24,25-18-12-7-13-19-25)35-21-20-27-26(22-28(32)34-4)29(30(33)36-27)37-23-14-8-5-9-15-23/h5-19,26-27,29H,20-22H2,1-4H3/t26-,27-,29+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 548.78 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10482626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).