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

C31H34FNO7Se — CID 146165714

IUPAC(3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc2c(c1)[Se]c1c(ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C21OCc2ccccc21
InChIInChI=1S/C31H34FNO7Se/c1-3-33(4-2)18-9-10-21-25(13-18)41-29-19(14-32)23(39-30-28(37)27(36)26(35)24(15-34)40-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,24,26-28,30,34-37H,3-4,14-16H2,1-2H3/t24-,26+,27+,28-,30?,31?/m1/s1
InChIKeyXIRKSTOPIASALD-KNYFVTFUSA-N
MW630.57 g/mol
LogP0.97
Rot. Bonds7

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

(3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146165714) has the molecular formula C31H34FNO7Se and a molecular weight of 630.57 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID146165714
Molecular FormulaC31H34FNO7Se
Molecular Weight630.57 g/mol
Exact Mass631.15
IUPAC Name(3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN(CC)c1ccc2c(c1)[Se]c1c(ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C21OCc2ccccc21
InChIInChI=1S/C31H34FNO7Se/c1-3-33(4-2)18-9-10-21-25(13-18)41-29-19(14-32)23(39-30-28(37)27(36)26(35)24(15-34)40-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,24,26-28,30,34-37H,3-4,14-16H2,1-2H3/t24-,26+,27+,28-,30?,31?/m1/s1
InChIKeyXIRKSTOPIASALD-KNYFVTFUSA-N
XLogP0.97
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146165714) is (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCN(CC)c1ccc2c(c1)[Se]c1c(ccc(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1CF)C21OCc2ccccc21.
What is the InChIKey of (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XIRKSTOPIASALD-KNYFVTFUSA-N. The full InChI is InChI=1S/C31H34FNO7Se/c1-3-33(4-2)18-9-10-21-25(13-18)41-29-19(14-32)23(39-30-28(37)27(36)26(35)24(15-34)40-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,24,26-28,30,34-37H,3-4,14-16H2,1-2H3/t24-,26+,27+,28-,30?,31?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 630.57 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[6'-(diethylamino)-4'-(fluoromethyl)spiro[1H-2-benzofuran-3,9'-selenoxanthene]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146165714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).