(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

C56H61FO5SSi2 — CID 75203585

IUPAC(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C56H61FO5SSi2/c1-39-28-29-41(36-42(39)37-44-34-35-50(63-44)40-30-32-43(57)33-31-40)52-54(62-65(56(5,6)7,47-24-16-10-17-25-47)48-26-18-11-19-27-48)51(59)53(49(38-58)60-52)61-64(55(2,3)4,45-20-12-8-13-21-45)46-22-14-9-15-23-46/h8-36,49,51-54,58-59H,37-38H2,1-7H3/t49-,51+,52+,53-,54-/m1/s1
InChIKeyOQENLPPISARYDR-CCZHSJSNSA-N
MW921.34 g/mol
LogP10.14
Rot. Bonds13

About (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 75203585) has the molecular formula C56H61FO5SSi2 and a molecular weight of 921.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID75203585
Molecular FormulaC56H61FO5SSi2
Molecular Weight921.34 g/mol
Exact Mass920.38
IUPAC Name(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C56H61FO5SSi2/c1-39-28-29-41(36-42(39)37-44-34-35-50(63-44)40-30-32-43(57)33-31-40)52-54(62-65(56(5,6)7,47-24-16-10-17-25-47)48-26-18-11-19-27-48)51(59)53(49(38-58)60-52)61-64(55(2,3)4,45-20-12-8-13-21-45)46-22-14-9-15-23-46/h8-36,49,51-54,58-59H,37-38H2,1-7H3/t49-,51+,52+,53-,54-/m1/s1
InChIKeyOQENLPPISARYDR-CCZHSJSNSA-N
XLogP10.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.34
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 75203585) is (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is OQENLPPISARYDR-CCZHSJSNSA-N. The full InChI is InChI=1S/C56H61FO5SSi2/c1-39-28-29-41(36-42(39)37-44-34-35-50(63-44)40-30-32-43(57)33-31-40)52-54(62-65(56(5,6)7,47-24-16-10-17-25-47)48-26-18-11-19-27-48)51(59)53(49(38-58)60-52)61-64(55(2,3)4,45-20-12-8-13-21-45)46-22-14-9-15-23-46/h8-36,49,51-54,58-59H,37-38H2,1-7H3/t49-,51+,52+,53-,54-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
(2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 921.34 g/mol, XLogP of 10.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 75203585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).