(2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C49H45FO7S — CID 68587621

About (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 68587621) has the molecular formula C49H45FO7S and a molecular weight of 796.96 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• PubChem CID: 68587621
• Molecular Formula: C49H45FO7S
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.29
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
• SMILES: OC(c1cc2ccccc2s1)c1cc([C@]2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)ccc1F
• InChI: InChI=1S/C49H45FO7S/c50-41-26-25-39(28-40(41)45(51)44-27-38-23-13-14-24-43(38)58-44)49(52)48(56-32-37-21-11-4-12-22-37)47(55-31-36-19-9-3-10-20-36)46(54-30-35-17-7-2-8-18-35)42(57-49)33-53-29-34-15-5-1-6-16-34/h1-28,42,45-48,51-52H,29-33H2/t42-,45?,46-,47+,48-,49+/m1/s1
• InChIKey: KOBIODGLPQUMGA-FMXDZKJKSA-N
• XLogP: 9.64
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 68587621) is (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is OC(c1cc2ccccc2s1)c1cc([C@]2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)ccc1F.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

The InChIKey is KOBIODGLPQUMGA-FMXDZKJKSA-N. The full InChI is InChI=1S/C49H45FO7S/c50-41-26-25-39(28-40(41)45(51)44-27-38-23-13-14-24-43(38)58-44)49(52)48(56-32-37-21-11-4-12-22-37)47(55-31-36-19-9-3-10-20-36)46(54-30-35-17-7-2-8-18-35)42(57-49)33-53-29-34-15-5-1-6-16-34/h1-28,42,45-48,51-52H,29-33H2/t42-,45?,46-,47+,48-,49+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?

(2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 796.96 g/mol, XLogP of 9.64, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[3-[1-benzothiophen-2-yl(hydroxy)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 68587621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).