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

C29H30ClFO7 — CID 118461905

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118461905) has the molecular formula C29H30ClFO7 and a molecular weight of 545.00 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118461905
• Molecular Formula: C29H30ClFO7
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C29H30ClFO7/c1-15-22-12-19(31)5-8-21(22)25(37-15)14-36-20-6-2-16(3-7-20)10-18-11-17(4-9-23(18)30)29-28(35)27(34)26(33)24(13-32)38-29/h2-9,11-12,15,24-29,32-35H,10,13-14H2,1H3/t15?,24-,25?,26-,27+,28-,29+/m1/s1
• InChIKey: AJZMWJYUTWAFTO-FGVLKKQASA-N
• XLogP: 3.80
• TPSA: 108.61 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	545.00
LogP ≤ 5	3.80
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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118461905) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c2ccc(F)cc21.

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

The InChIKey is AJZMWJYUTWAFTO-FGVLKKQASA-N. The full InChI is InChI=1S/C29H30ClFO7/c1-15-22-12-19(31)5-8-21(22)25(37-15)14-36-20-6-2-16(3-7-20)10-18-11-17(4-9-23(18)30)29-28(35)27(34)26(33)24(13-32)38-29/h2-9,11-12,15,24-29,32-35H,10,13-14H2,1H3/t15?,24-,25?,26-,27+,28-,29+/m1/s1.

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 545.00 g/mol, XLogP of 3.80, 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-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118461905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).