[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate

C24H28O13 — CID 162967332

About [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 162967332) has the molecular formula C24H28O13 and a molecular weight of 524.48 g/mol. Its IUPAC name is [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate
• PubChem CID: 162967332
• Molecular Formula: C24H28O13
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.15
• IUPAC Name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate
• SMILES: COc1cc(O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1C[C@@H](OC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C24H28O13/c1-9(26)34-16-6-11-15(33-2)7-14(29)23(37-24-20(32)19(31)18(30)17(8-25)35-24)22(11)36-21(16)10-3-4-12(27)13(28)5-10/h3-5,7,16-21,24-25,27-32H,6,8H2,1-2H3/t16-,17+,18-,19+,20-,21-,24+/m1/s1
• InChIKey: GWCKEYBXVJCUKX-HEBCWAPVSA-N
• XLogP: -0.40
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	7
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,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate?

The IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 162967332) is [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate?

The canonical SMILES for [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate is COc1cc(O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1C[C@@H](OC(C)=O)[C@@H](c1ccc(O)c(O)c1)O2.

What is the InChIKey of [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate?

The InChIKey is GWCKEYBXVJCUKX-HEBCWAPVSA-N. The full InChI is InChI=1S/C24H28O13/c1-9(26)34-16-6-11-15(33-2)7-14(29)23(37-24-20(32)19(31)18(30)17(8-25)35-24)22(11)36-21(16)10-3-4-12(27)13(28)5-10/h3-5,7,16-21,24-25,27-32H,6,8H2,1-2H3/t16-,17+,18-,19+,20-,21-,24+/m1/s1.

What are the key properties of [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate?

[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 524.48 g/mol, XLogP of -0.40, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 162967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).