[(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C29H23FO11 — CID 166479812

About [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 166479812) has the molecular formula C29H23FO11 and a molecular weight of 566.49 g/mol. Its IUPAC name is [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 166479812
• Molecular Formula: C29H23FO11
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.12
• IUPAC Name: [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1Cc2c(O)cc(OCc3ccccc3)cc2O[C@H]1c1cc(O)c(O)c(O)c1F)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C29H23FO11/c30-24-17(10-21(34)26(36)27(24)37)28-23(41-29(38)14-6-19(32)25(35)20(33)7-14)11-16-18(31)8-15(9-22(16)40-28)39-12-13-4-2-1-3-5-13/h1-10,23,28,31-37H,11-12H2/t23-,28+/m1/s1
• InChIKey: QCCSKUNMJODTJB-LXFBAYGMSA-N
• XLogP: 4.25
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 166479812) is [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1Cc2c(O)cc(OCc3ccccc3)cc2O[C@H]1c1cc(O)c(O)c(O)c1F)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is QCCSKUNMJODTJB-LXFBAYGMSA-N. The full InChI is InChI=1S/C29H23FO11/c30-24-17(10-21(34)26(36)27(24)37)28-23(41-29(38)14-6-19(32)25(35)20(33)7-14)11-16-18(31)8-15(9-22(16)40-28)39-12-13-4-2-1-3-5-13/h1-10,23,28,31-37H,11-12H2/t23-,28+/m1/s1.

What are the key properties of [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 566.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-(2-fluoro-3,4,5-trihydroxyphenyl)-5-hydroxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166479812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).