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

C48H54O8SSi — CID 45273855

IUPAC[(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C48H54O8SSi/c1-48(2,3)58(4,5)56-46-45(54-42(34-21-11-7-12-22-34)32-57-35-23-13-8-14-24-35)43(49)44(51-29-33-19-9-6-10-20-33)41(55-46)31-53-47(50)52-30-40-38-27-17-15-25-36(38)37-26-16-18-28-39(37)40/h6-28,40-46,49H,29-32H2,1-5H3/t41-,42-,43+,44-,45-,46+/m1/s1
InChIKeyOFHXLCQNCZPGHU-VCDLXDOMSA-N
MW819.11 g/mol
LogP10.56
Rot. Bonds15

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

[(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate (PubChem CID 45273855) has the molecular formula C48H54O8SSi and a molecular weight of 819.11 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate
PubChem CID45273855
Molecular FormulaC48H54O8SSi
Molecular Weight819.11 g/mol
Exact Mass818.33
IUPAC Name[(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C48H54O8SSi/c1-48(2,3)58(4,5)56-46-45(54-42(34-21-11-7-12-22-34)32-57-35-23-13-8-14-24-35)43(49)44(51-29-33-19-9-6-10-20-33)41(55-46)31-53-47(50)52-30-40-38-27-17-15-25-36(38)37-26-16-18-28-39(37)40/h6-28,40-46,49H,29-32H2,1-5H3/t41-,42-,43+,44-,45-,46+/m1/s1
InChIKeyOFHXLCQNCZPGHU-VCDLXDOMSA-N
XLogP10.56
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.11
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
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 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
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 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
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)]Glc4Ac(a1-6)[Bn(-2)][Bn(-3)]Glc4Ac(a)-SPh
CID 134895142
Bn(-2)[Bn(-3)]Hex4Ac(?1-6)[Bn(-2)][Bn(-3)]Hex4Ac-SPh
CID 134997289
[2-[4,5-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134998368
Bn(-2)[Bn(-3)][TBDPS(-6)]Hex4Ac(?1-6)[Bn(-2)][Bn(-3)]Hex4Ac-SPh
CID 134998680

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate (CID 45273855) is [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate?
The InChIKey is OFHXLCQNCZPGHU-VCDLXDOMSA-N. The full InChI is InChI=1S/C48H54O8SSi/c1-48(2,3)58(4,5)56-46-45(54-42(34-21-11-7-12-22-34)32-57-35-23-13-8-14-24-35)43(49)44(51-29-33-19-9-6-10-20-33)41(55-46)31-53-47(50)52-30-40-38-27-17-15-25-36(38)37-26-16-18-28-39(37)40/h6-28,40-46,49H,29-32H2,1-5H3/t41-,42-,43+,44-,45-,46+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate?
[(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 819.11 g/mol, XLogP of 10.56, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 45273855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).