6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C16H16F2O8 — CID 18666506

About 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 18666506) has the molecular formula C16H16F2O8 and a molecular weight of 374.29 g/mol. Its IUPAC name is 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

• Compound Name: 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• PubChem CID: 18666506
• Molecular Formula: C16H16F2O8
• Molecular Weight: 374.29 g/mol
• Exact Mass: 374.08
• IUPAC Name: 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES: Cc1cc(=O)oc2c(F)c(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(F)cc12
• InChI: InChI=1S/C16H16F2O8/c1-5-2-9(20)25-14-6(5)3-7(17)15(10(14)18)26-16-13(23)12(22)11(21)8(4-19)24-16/h2-3,8,11-13,16,19,21-23H,4H2,1H3/t8-,11+,12+,13-,16?/m1/s1
• InChIKey: JZLOUZMEHMDFKY-FQTOMSAPSA-N
• XLogP: -0.44
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.29
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The IUPAC name of 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 18666506) is 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

What is the SMILES notation for 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The canonical SMILES for 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is Cc1cc(=O)oc2c(F)c(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(F)cc12.

What is the InChIKey of 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The InChIKey is JZLOUZMEHMDFKY-FQTOMSAPSA-N. The full InChI is InChI=1S/C16H16F2O8/c1-5-2-9(20)25-14-6(5)3-7(17)15(10(14)18)26-16-13(23)12(22)11(21)8(4-19)24-16/h2-3,8,11-13,16,19,21-23H,4H2,1H3/t8-,11+,12+,13-,16?/m1/s1.

What are the key properties of 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 374.29 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-4-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 18666506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).