[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate

C53H60O10SSi — CID 45273838

IUPAC[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H60O10SSi/c1-36(54)30-31-47(55)62-49-48(57-32-37-20-10-7-11-21-37)45(34-59-52(56)58-33-44-42-28-18-16-26-40(42)41-27-17-19-29-43(41)44)61-51(63-65(5,6)53(2,3)4)50(49)60-46(38-22-12-8-13-23-38)35-64-39-24-14-9-15-25-39/h7-29,44-46,48-51H,30-35H2,1-6H3/t45-,46-,48-,49+,50-,51+/m1/s1
InChIKeyKCSZBLJHMCSJEM-RSXVYASASA-N
MW917.21 g/mol
LogP11.48
Rot. Bonds19

About [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate

[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate (PubChem CID 45273838) has the molecular formula C53H60O10SSi and a molecular weight of 917.21 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate
PubChem CID45273838
Molecular FormulaC53H60O10SSi
Molecular Weight917.21 g/mol
Exact Mass916.37
IUPAC Name[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H60O10SSi/c1-36(54)30-31-47(55)62-49-48(57-32-37-20-10-7-11-21-37)45(34-59-52(56)58-33-44-42-28-18-16-26-40(42)41-27-17-19-29-43(41)44)61-51(63-65(5,6)53(2,3)4)50(49)60-46(38-22-12-8-13-23-38)35-64-39-24-14-9-15-25-39/h7-29,44-46,48-51H,30-35H2,1-6H3/t45-,46-,48-,49+,50-,51+/m1/s1
InChIKeyKCSZBLJHMCSJEM-RSXVYASASA-N
XLogP11.48
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.21
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate with MolForge

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Related Compounds

t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273847
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273855
4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273856
4-(Benzyloxymethyl) benzyl 3-O-allyoxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-D-glucopyranosyl-(alpha-1,6)-2,3-di-O-acetyl-4-O-benzyl-beta-D-glucopyranoside
CID 45273867
4-(Benzyloxymethyl) benzyl 3,4,6-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-D-glucopyranosyl-(alpha-1,3)-2-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-D-glucopyranosyl-(alpha-1,6)-2,3-di-O-acetyl-4-O-benzyl-beta-D-glucopyranoside
CID 45273870
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273871
Bn(-2)[Bn(-3)][TBDPS(-6)]Glc4Ac(a1-6)[Bn(-2)][Bn(-3)]Glc4Ac(a)-SPh
CID 134878597
Bn(-2)[Bn(-3)][TBDPS(-6)]Hex4Ac(?1-6)[Bn(-2)][Bn(-3)]Hex4Ac-SPh
CID 134998680
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 135049598
Ethyl 2-O-benzoyl-3-O-levulinoyl-4-O-(9-fluorenylmethoxycarbonyl)-6-O-benzyl-1-thio-beta-D-glucopyranoside; > 95%
CID 168314922
(2S,3R,4S,5R,6R)-5-((((9H-fluoren-9-yl)methoxy)carbonyl)oxy)-4-(benzyloxy)-6-((benzyloxy)methyl-13C)-2-(ethylthio)tetrahydro-2H-pyran-3-yl-2,3,4,5,6-13C5 benzoate
CID 168314932
4-Methylphenyl 2-O-benzoyl-3,6-di-O-benzyl-4-O-(9-fluorenylmethoxycarbonyl)-1-thio-beta-D-glucopyranoside
CID 168314935

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate (CID 45273838) is [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate?
The InChIKey is KCSZBLJHMCSJEM-RSXVYASASA-N. The full InChI is InChI=1S/C53H60O10SSi/c1-36(54)30-31-47(55)62-49-48(57-32-37-20-10-7-11-21-37)45(34-59-52(56)58-33-44-42-28-18-16-26-40(42)41-27-17-19-29-43(41)44)61-51(63-65(5,6)53(2,3)4)50(49)60-46(38-22-12-8-13-23-38)35-64-39-24-14-9-15-25-39/h7-29,44-46,48-51H,30-35H2,1-6H3/t45-,46-,48-,49+,50-,51+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate?
[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate has a molecular weight of 917.21 g/mol, XLogP of 11.48, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 45273838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).