2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one

C27H32O17 — CID 22524213

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one (PubChem CID 22524213) has the molecular formula C27H32O17 and a molecular weight of 628.54 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
• PubChem CID: 22524213
• Molecular Formula: C27H32O17
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2OC(c2ccc(O)c(O)c2)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C27H32O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-34,36-39H,6-7H2/t14-,15-,17-,18-,20-,21-,22-,23-,24?,25?,26-,27+/m1/s1
• InChIKey: DPTVRZXQCBYWIK-ADPYHDSYSA-N
• XLogP: -3.52
• TPSA: 285.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one (CID 22524213) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2OC(c2ccc(O)c(O)c2)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one?

The InChIKey is DPTVRZXQCBYWIK-ADPYHDSYSA-N. The full InChI is InChI=1S/C27H32O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-34,36-39H,6-7H2/t14-,15-,17-,18-,20-,21-,22-,23-,24?,25?,26-,27+/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one?

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one has a molecular weight of 628.54 g/mol, XLogP of -3.52, 7 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 22524213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).