[(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] acetate

C50H56O9SSi — CID 45273871

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] acetate
SMILESCC(=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/C50H56O9SSi/c1-34(51)56-46-45(53-30-35-20-10-7-11-21-35)43(32-55-49(52)54-31-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)58-48(59-61(5,6)50(2,3)4)47(46)57-44(36-22-12-8-13-23-36)33-60-37-24-14-9-15-25-37/h7-29,42-48H,30-33H2,1-6H3/t43-,44-,45-,46+,47-,48+/m1/s1
InChIKeySAFZUBGOCISHFQ-WPLLKTDGSA-N
MW861.14 g/mol
LogP11.13
Rot. Bonds16

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] acetate

[(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] acetate (PubChem CID 45273871) has the molecular formula C50H56O9SSi and a molecular weight of 861.14 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] acetate.

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] acetate
PubChem CID45273871
Molecular FormulaC50H56O9SSi
Molecular Weight861.14 g/mol
Exact Mass860.34
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] acetate
SMILESCC(=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/C50H56O9SSi/c1-34(51)56-46-45(53-30-35-20-10-7-11-21-35)43(32-55-49(52)54-31-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)58-48(59-61(5,6)50(2,3)4)47(46)57-44(36-22-12-8-13-23-36)33-60-37-24-14-9-15-25-37/h7-29,42-48H,30-33H2,1-6H3/t43-,44-,45-,46+,47-,48+/m1/s1
InChIKeySAFZUBGOCISHFQ-WPLLKTDGSA-N
XLogP11.13
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.14
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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] acetate with MolForge

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Related Compounds

2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(ethanoyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triethanoate
CID 16210722
3-O-Acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273837
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273838
t-Butyldimethylsilyl 3,4,6-tri-O-acetyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273842
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 3,4,6-tri-O-acetyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-galactopyranoside
CID 45273852
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl) benzyl]-beta-D-glucopyranose
CID 45273853
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273855
t-Butyldimethylsilyl 3-O-acetyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273863
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
3-O-Allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-phenylthiomethyl) benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273868
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

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] acetate?
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] acetate (CID 45273871) 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] acetate.
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] acetate?
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] acetate is CC(=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] acetate?
The InChIKey is SAFZUBGOCISHFQ-WPLLKTDGSA-N. The full InChI is InChI=1S/C50H56O9SSi/c1-34(51)56-46-45(53-30-35-20-10-7-11-21-35)43(32-55-49(52)54-31-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)58-48(59-61(5,6)50(2,3)4)47(46)57-44(36-22-12-8-13-23-36)33-60-37-24-14-9-15-25-37/h7-29,42-48H,30-33H2,1-6H3/t43-,44-,45-,46+,47-,48+/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] acetate?
[(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] acetate has a molecular weight of 861.14 g/mol, XLogP of 11.13, 16 rotatable bonds, 0 hydrogen bond donors, and 10 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] acetate is sourced from PubChem (CID 45273871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).