(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H26ClFO7 — CID 118461892

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118461892) has the molecular formula C28H26ClFO7 and a molecular weight of 528.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118461892
• Molecular Formula: C28H26ClFO7
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.14
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCc4cc5c(F)cccc5o4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H26ClFO7/c29-21-9-6-16(28-27(34)26(33)25(32)24(13-31)37-28)11-17(21)10-15-4-7-18(8-5-15)35-14-19-12-20-22(30)2-1-3-23(20)36-19/h1-9,11-12,24-28,31-34H,10,13-14H2/t24-,25-,26+,27-,28+/m1/s1
• InChIKey: SYOQMNCJSLHWIT-DFLSAPQXSA-N
• XLogP: 3.91
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118461892) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCc4cc5c(F)cccc5o4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SYOQMNCJSLHWIT-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H26ClFO7/c29-21-9-6-16(28-27(34)26(33)25(32)24(13-31)37-28)11-17(21)10-15-4-7-18(8-5-15)35-14-19-12-20-22(30)2-1-3-23(20)36-19/h1-9,11-12,24-28,31-34H,10,13-14H2/t24-,25-,26+,27-,28+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 528.96 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(4-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118461892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).