[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate

C41H50O9SSi — CID 132577885

IUPAC[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(COO[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](Sc3ccc(C)cc3)O[C@H]2COO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C41H50O9SSi/c1-29-18-24-34(25-19-29)51-40-38(48-39(42)32-16-12-9-13-17-32)37(44-26-30-14-10-8-11-15-30)36(49-45-27-31-20-22-33(43-5)23-21-31)35(47-40)28-46-50-52(6,7)41(2,3)4/h8-25,35-38,40H,26-28H2,1-7H3/t35-,36+,37-,38+,40-/m0/s1
InChIKeyYOPVMMDBRZASQJ-UFPRBRFUSA-N
MW747.00 g/mol
LogP9.10
Rot. Bonds16

About [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 132577885) has the molecular formula C41H50O9SSi and a molecular weight of 747.00 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID132577885
Molecular FormulaC41H50O9SSi
Molecular Weight747.00 g/mol
Exact Mass746.29
IUPAC Name[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(COO[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](Sc3ccc(C)cc3)O[C@H]2COO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C41H50O9SSi/c1-29-18-24-34(25-19-29)51-40-38(48-39(42)32-16-12-9-13-17-32)37(44-26-30-14-10-8-11-15-30)36(49-45-27-31-20-22-33(43-5)23-21-31)35(47-40)28-46-50-52(6,7)41(2,3)4/h8-25,35-38,40H,26-28H2,1-7H3/t35-,36+,37-,38+,40-/m0/s1
InChIKeyYOPVMMDBRZASQJ-UFPRBRFUSA-N
XLogP9.10
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.00
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 22983049
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102497407
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 101236706
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 11365855
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 132577885) is [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate is COc1ccc(COO[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](Sc3ccc(C)cc3)O[C@H]2COO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is YOPVMMDBRZASQJ-UFPRBRFUSA-N. The full InChI is InChI=1S/C41H50O9SSi/c1-29-18-24-34(25-19-29)51-40-38(48-39(42)32-16-12-9-13-17-32)37(44-26-30-14-10-8-11-15-30)36(49-45-27-31-20-22-33(43-5)23-21-31)35(47-40)28-46-50-52(6,7)41(2,3)4/h8-25,35-38,40H,26-28H2,1-7H3/t35-,36+,37-,38+,40-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 747.00 g/mol, XLogP of 9.10, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 132577885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).