[(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate

C29H18F4O8 — CID 177493036

About [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate

[(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate (PubChem CID 177493036) has the molecular formula C29H18F4O8 and a molecular weight of 570.45 g/mol. Its IUPAC name is [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate
• PubChem CID: 177493036
• Molecular Formula: C29H18F4O8
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.09
• IUPAC Name: [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate
• SMILES: O=C(Oc1cc(O)cc2c1C[C@@H](OC(=O)c1ccc(F)c(F)c1)[C@@H](c1ccc(O)c(O)c1)O2)c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H18F4O8/c30-18-4-1-14(7-20(18)32)28(37)40-25-11-16(34)10-24-17(25)12-26(27(39-24)13-3-6-22(35)23(36)9-13)41-29(38)15-2-5-19(31)21(33)8-15/h1-11,26-27,34-36H,12H2/t26-,27-/m1/s1
• InChIKey: UKRBUZHVLVGBPO-KAYWLYCHSA-N
• XLogP: 5.48
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate?

The IUPAC name of [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate (CID 177493036) is [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate.

What is the SMILES notation for [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate?

The canonical SMILES for [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate is O=C(Oc1cc(O)cc2c1C[C@@H](OC(=O)c1ccc(F)c(F)c1)[C@@H](c1ccc(O)c(O)c1)O2)c1ccc(F)c(F)c1.

What is the InChIKey of [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate?

The InChIKey is UKRBUZHVLVGBPO-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H18F4O8/c30-18-4-1-14(7-20(18)32)28(37)40-25-11-16(34)10-24-17(25)12-26(27(39-24)13-3-6-22(35)23(36)9-13)41-29(38)15-2-5-19(31)21(33)8-15/h1-11,26-27,34-36H,12H2/t26-,27-/m1/s1.

What are the key properties of [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate?

[(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate has a molecular weight of 570.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5-(3,4-difluorobenzoyl)oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-difluorobenzoate is sourced from PubChem (CID 177493036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).