[(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C24H23NO11S — CID 102582426

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

[(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 102582426) has the molecular formula C24H23NO11S and a molecular weight of 533.51 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 102582426
• Molecular Formula: C24H23NO11S
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.10
• IUPAC Name: [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: NCCS[C@H]1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C24H23NO11S/c25-1-2-37-23-18-12(27)7-11(26)8-17(18)35-21(9-3-13(28)19(32)14(29)4-9)22(23)36-24(34)10-5-15(30)20(33)16(31)6-10/h3-8,21-23,26-33H,1-2,25H2/t21-,22+,23+/m1/s1
• InChIKey: MRZRUVDCRSUYLA-VJBWXMMDSA-N
• XLogP: 2.42
• TPSA: 223.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 102582426) is [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is NCCS[C@H]1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1.

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

The InChIKey is MRZRUVDCRSUYLA-VJBWXMMDSA-N. The full InChI is InChI=1S/C24H23NO11S/c25-1-2-37-23-18-12(27)7-11(26)8-17(18)35-21(9-3-13(28)19(32)14(29)4-9)22(23)36-24(34)10-5-15(30)20(33)16(31)6-10/h3-8,21-23,26-33H,1-2,25H2/t21-,22+,23+/m1/s1.

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

[(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 533.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102582426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).