2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C55H59FO7SSi — CID 59281674

IUPAC2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC(c1cc2ccccc2s1)c1cc(C2(O)OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1F
InChIInChI=1S/C55H59FO7SSi/c1-54(2,3)65(4,5)63-50(49-32-43-28-18-19-29-48(43)64-49)45-33-44(30-31-46(45)56)55(57)53(61-37-42-26-16-9-17-27-42)52(60-36-41-24-14-8-15-25-41)51(59-35-40-22-12-7-13-23-40)47(62-55)38-58-34-39-20-10-6-11-21-39/h6-33,47,50-53,57H,34-38H2,1-5H3
InChIKeyYIXKYLWBDIXEBB-UHFFFAOYSA-N
MW911.22 g/mol
LogP12.67
Rot. Bonds18

About 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 59281674) has the molecular formula C55H59FO7SSi and a molecular weight of 911.22 g/mol. Its IUPAC name is 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID59281674
Molecular FormulaC55H59FO7SSi
Molecular Weight911.22 g/mol
Exact Mass910.37
IUPAC Name2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC(c1cc2ccccc2s1)c1cc(C2(O)OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1F
InChIInChI=1S/C55H59FO7SSi/c1-54(2,3)65(4,5)63-50(49-32-43-28-18-19-29-48(43)64-49)45-33-44(30-31-46(45)56)55(57)53(61-37-42-26-16-9-17-27-42)52(60-36-41-24-14-8-15-25-41)51(59-35-40-22-12-7-13-23-40)47(62-55)38-58-34-39-20-10-6-11-21-39/h6-33,47,50-53,57H,34-38H2,1-5H3
InChIKeyYIXKYLWBDIXEBB-UHFFFAOYSA-N
XLogP12.67
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.22
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 59281674) is 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is CC(C)(C)[Si](C)(C)OC(c1cc2ccccc2s1)c1cc(C2(O)OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1F.
What is the InChIKey of 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is YIXKYLWBDIXEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59FO7SSi/c1-54(2,3)65(4,5)63-50(49-32-43-28-18-19-29-48(43)64-49)45-33-44(30-31-46(45)56)55(57)53(61-37-42-26-16-9-17-27-42)52(60-36-41-24-14-8-15-25-41)51(59-35-40-22-12-7-13-23-40)47(62-55)38-58-34-39-20-10-6-11-21-39/h6-33,47,50-53,57H,34-38H2,1-5H3.
What are the key properties of 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 911.22 g/mol, XLogP of 12.67, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-benzothiophen-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 59281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).