9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one

C21H19FO11 — CID 171936192

About 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one

9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one (PubChem CID 171936192) has the molecular formula C21H19FO11 and a molecular weight of 466.37 g/mol. Its IUPAC name is 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one.

Molecular Properties

• Compound Name: 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
• PubChem CID: 171936192
• Molecular Formula: C21H19FO11
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.09
• IUPAC Name: 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
• SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(F)c2c1oc(=O)c1c3c(ccc12)OCO3
• InChI: InChI=1S/C21H19FO11/c1-28-18-10(31-21-16(26)15(25)14(24)11(5-23)32-21)4-8(22)12-7-2-3-9-17(30-6-29-9)13(7)20(27)33-19(12)18/h2-4,11,14-16,21,23-26H,5-6H2,1H3/t11-,14-,15+,16-,21-/m1/s1
• InChIKey: VHVSPFMEXDFJST-AEOSLQDKSA-N
• XLogP: 0.00
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?

The IUPAC name of 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one (CID 171936192) is 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one.

What is the SMILES notation for 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?

The canonical SMILES for 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one is COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(F)c2c1oc(=O)c1c3c(ccc12)OCO3.

What is the InChIKey of 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?

The InChIKey is VHVSPFMEXDFJST-AEOSLQDKSA-N. The full InChI is InChI=1S/C21H19FO11/c1-28-18-10(31-21-16(26)15(25)14(24)11(5-23)32-21)4-8(22)12-7-2-3-9-17(30-6-29-9)13(7)20(27)33-19(12)18/h2-4,11,14-16,21,23-26H,5-6H2,1H3/t11-,14-,15+,16-,21-/m1/s1.

What are the key properties of 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one?

9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one has a molecular weight of 466.37 g/mol, XLogP of 0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one is sourced from PubChem (CID 171936192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).