(2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C31H34FNO8 — CID 129011241

About (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129011241) has the molecular formula C31H34FNO8 and a molecular weight of 567.61 g/mol. Its IUPAC name is (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 129011241
• Molecular Formula: C31H34FNO8
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3OC(CO)[C@H](O)[C@@H](O)C3O)c1CF)C21OCc2ccccc21
• InChI: InChI=1S/C31H34FNO8/c1-3-33(4-2)18-9-10-21-24(13-18)39-29-19(14-32)23(40-30-28(37)27(36)26(35)25(15-34)41-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,25-28,30,34-37H,3-4,14-16H2,1-2H3/t25?,26-,27+,28?,30+,31?/m0/s1
• InChIKey: SVEDIEUQTRCORD-CEHXFHEISA-N
• XLogP: 3.11
• TPSA: 121.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129011241) is (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCN(CC)c1ccc2c(c1)Oc1c(ccc(O[C@@H]3OC(CO)[C@H](O)[C@@H](O)C3O)c1CF)C21OCc2ccccc21.

What is the InChIKey of (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SVEDIEUQTRCORD-CEHXFHEISA-N. The full InChI is InChI=1S/C31H34FNO8/c1-3-33(4-2)18-9-10-21-24(13-18)39-29-19(14-32)23(40-30-28(37)27(36)26(35)25(15-34)41-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,25-28,30,34-37H,3-4,14-16H2,1-2H3/t25?,26-,27+,28?,30+,31?/m0/s1.

What are the key properties of (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 567.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129011241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).