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

C32H38O5SSi — CID 10347848

IUPACmethyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C32H38O5SSi/c1-31(2,3)39(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-22-21-28-27(23-29(33)35-5)32(4,30(34)37-28)38-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3/t27-,28-,32-/m1/s1
InChIKeyKFKXNOUATAZFNV-DMBDEWFESA-N
MW562.80 g/mol
LogP5.61
Rot. Bonds10

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

methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10347848) has the molecular formula C32H38O5SSi and a molecular weight of 562.80 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10347848
Molecular FormulaC32H38O5SSi
Molecular Weight562.80 g/mol
Exact Mass562.22
IUPAC Namemethyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C32H38O5SSi/c1-31(2,3)39(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-22-21-28-27(23-29(33)35-5)32(4,30(34)37-28)38-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3/t27-,28-,32-/m1/s1
InChIKeyKFKXNOUATAZFNV-DMBDEWFESA-N
XLogP5.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 55.61
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,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10347848) is methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@@H]1[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@]1(C)Sc1ccccc1.
What is the InChIKey of methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is KFKXNOUATAZFNV-DMBDEWFESA-N. The full InChI is InChI=1S/C32H38O5SSi/c1-31(2,3)39(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-22-21-28-27(23-29(33)35-5)32(4,30(34)37-28)38-24-15-9-6-10-16-24/h6-20,27-28H,21-23H2,1-5H3/t27-,28-,32-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 562.80 g/mol, XLogP of 5.61, 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,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10347848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).