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

C29H31FO7 — CID 126549150

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

(2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126549150) has the molecular formula C29H31FO7 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 126549150
• Molecular Formula: C29H31FO7
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2Cc3c(F)cccc3O2)cc1
• InChI: InChI=1S/C29H31FO7/c1-16-5-8-18(29-28(34)27(33)26(32)25(14-31)37-29)12-19(16)11-17-6-9-20(10-7-17)35-15-21-13-22-23(30)3-2-4-24(22)36-21/h2-10,12,21,25-29,31-34H,11,13-15H2,1H3/t21?,25-,26-,27+,28-,29+/m1/s1
• InChIKey: ICEKBZLTUVXKCW-YRJYRXJBSA-N
• XLogP: 2.62
• TPSA: 108.61 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	510.56
LogP ≤ 5	2.62
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-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126549150) is (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2Cc3c(F)cccc3O2)cc1.

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

The InChIKey is ICEKBZLTUVXKCW-YRJYRXJBSA-N. The full InChI is InChI=1S/C29H31FO7/c1-16-5-8-18(29-28(34)27(33)26(32)25(14-31)37-29)12-19(16)11-17-6-9-20(10-7-17)35-15-21-13-22-23(30)3-2-4-24(22)36-21/h2-10,12,21,25-29,31-34H,11,13-15H2,1H3/t21?,25-,26-,27+,28-,29+/m1/s1.

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

(2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 510.56 g/mol, XLogP of 2.62, 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-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126549150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).