[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate

C48H49NO8SSi — CID 10795564

IUPAC[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H49NO8SSi/c1-7-58-47-40(49-43(50)37-20-14-15-21-38(37)44(49)51)42(57-46(53)34-28-24-32(3)25-29-34)41(56-45(52)33-26-22-31(2)23-27-33)39(55-47)30-54-59(48(4,5)6,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-29,39-42,47H,7,30H2,1-6H3/t39-,40-,41-,42-,47+/m1/s1
InChIKeyZTPQFNDSYBUWCR-WLVMQXKJSA-N
MW828.07 g/mol
LogP7.77
Rot. Bonds12

About [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate

[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate (PubChem CID 10795564) has the molecular formula C48H49NO8SSi and a molecular weight of 828.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
PubChem CID10795564
Molecular FormulaC48H49NO8SSi
Molecular Weight828.07 g/mol
Exact Mass827.29
IUPAC Name[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
SMILESCCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H49NO8SSi/c1-7-58-47-40(49-43(50)37-20-14-15-21-38(37)44(49)51)42(57-46(53)34-28-24-32(3)25-29-34)41(56-45(52)33-26-22-31(2)23-27-33)39(55-47)30-54-59(48(4,5)6,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-29,39-42,47H,7,30H2,1-6H3/t39-,40-,41-,42-,47+/m1/s1
InChIKeyZTPQFNDSYBUWCR-WLVMQXKJSA-N
XLogP7.77
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.07
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate
CID 140516810
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
CID 171122685
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
[(3R,5R,6S)-4-benzoyloxy-3-[(3S,4R)-4-benzoyloxy-6-(benzoyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-2-yl]methyl benzoate;[(4R,5S)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate;[(4R,5S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate;propane
CID 158054532
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
CID 11434827
[(3R,5R,6S)-4-benzoyloxy-3-[(3S,4R)-4-benzoyloxy-5-[(2R,3R,5R)-4-benzoyloxy-5-[(3S,4R)-4-benzoyloxy-6-(benzoyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-2-yl]methyl benzoate;[(3R,5R,6R)-4-benzoyloxy-6-[(4S,5S)-4-benzoyloxy-6-[(3R,5R,6S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate;[4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 159037870
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate
CID 23251744
[(5S)-3-[(2S,3R,5R)-4-benzoyloxy-5-[(3S)-5-[(2S,3R,5R)-4-benzoyloxy-5-[(3S,4R)-4-benzoyloxy-5-[(2R,3R,5R)-4-benzoyloxy-5-[(3S,4R)-4-benzoyloxy-5-[(2R,3R,5R)-4-benzoyloxy-5-[(3S,4R)-4-benzoyloxy-6-(benzoyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(benzoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyloxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
CID 140512129
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate (CID 10795564) is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate is CCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate?
The InChIKey is ZTPQFNDSYBUWCR-WLVMQXKJSA-N. The full InChI is InChI=1S/C48H49NO8SSi/c1-7-58-47-40(49-43(50)37-20-14-15-21-38(37)44(49)51)42(57-46(53)34-28-24-32(3)25-29-34)41(56-45(52)33-26-22-31(2)23-27-33)39(55-47)30-54-59(48(4,5)6,35-16-10-8-11-17-35)36-18-12-9-13-19-36/h8-29,39-42,47H,7,30H2,1-6H3/t39-,40-,41-,42-,47+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate?
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 828.07 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 10795564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).