[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate

C47H50O8SSi — CID 11479866

IUPAC[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H50O8SSi/c1-47(2,3)57(4,5)55-42-41(50-29-32-19-9-6-10-20-32)40(31-52-46(49)51-30-39-37-27-17-15-25-35(37)36-26-16-18-28-38(36)39)53-45(56-34-23-13-8-14-24-34)43(42)54-44(48)33-21-11-7-12-22-33/h6-28,39-43,45H,29-31H2,1-5H3/t40-,41-,42+,43-,45+/m1/s1
InChIKeyLQCYJCJJAPIQNM-PXOWHKIESA-N
MW803.06 g/mol
LogP10.67
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 11479866) has the molecular formula C47H50O8SSi and a molecular weight of 803.06 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
PubChem CID11479866
Molecular FormulaC47H50O8SSi
Molecular Weight803.06 g/mol
Exact Mass802.30
IUPAC Name[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H50O8SSi/c1-47(2,3)57(4,5)55-42-41(50-29-32-19-9-6-10-20-32)40(31-52-46(49)51-30-39-37-27-17-15-25-35(37)36-26-16-18-28-38(36)39)53-45(56-34-23-13-8-14-24-34)43(42)54-44(48)33-21-11-7-12-22-33/h6-28,39-43,45H,29-31H2,1-5H3/t40-,41-,42+,43-,45+/m1/s1
InChIKeyLQCYJCJJAPIQNM-PXOWHKIESA-N
XLogP10.67
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102232517
[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate
CID 100979557
[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 155886627
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 56651509
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(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) is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is LQCYJCJJAPIQNM-PXOWHKIESA-N. The full InChI is InChI=1S/C47H50O8SSi/c1-47(2,3)57(4,5)55-42-41(50-29-32-19-9-6-10-20-32)40(31-52-46(49)51-30-39-37-27-17-15-25-35(37)36-26-16-18-28-38(36)39)53-45(56-34-23-13-8-14-24-34)43(42)54-44(48)33-21-11-7-12-22-33/h6-28,39-43,45H,29-31H2,1-5H3/t40-,41-,42+,43-,45+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 803.06 g/mol, XLogP of 10.67, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11479866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).