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

C28H25ClF2O7 — CID 118461929

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118461929) has the molecular formula C28H25ClF2O7 and a molecular weight of 546.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118461929
• Molecular Formula: C28H25ClF2O7
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.13
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-[(6-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(OCc4cc5ccc(F)cc5o4)c(F)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H25ClF2O7/c29-20-5-3-16(28-27(35)26(34)25(33)24(12-32)38-28)9-17(20)7-14-1-6-22(21(31)8-14)36-13-19-10-15-2-4-18(30)11-23(15)37-19/h1-6,8-11,24-28,32-35H,7,12-13H2/t24-,25-,26+,27-,28+/m1/s1
• InChIKey: XTEHGZPRMAWKJY-DFLSAPQXSA-N
• XLogP: 4.05
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	4.05
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-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118461929) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-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(OCc4cc5ccc(F)cc5o4)c(F)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is XTEHGZPRMAWKJY-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H25ClF2O7/c29-20-5-3-16(28-27(35)26(34)25(33)24(12-32)38-28)9-17(20)7-14-1-6-22(21(31)8-14)36-13-19-10-15-2-4-18(30)11-23(15)37-19/h1-6,8-11,24-28,32-35H,7,12-13H2/t24-,25-,26+,27-,28+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[3-fluoro-4-[(6-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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 546.95 g/mol, XLogP of 4.05, 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-[[3-fluoro-4-[(6-fluoro-1-benzofuran-2-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118461929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).