2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C26H28O16 — CID 124894946

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 124894946) has the molecular formula C26H28O16 and a molecular weight of 596.49 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 124894946
• Molecular Formula: C26H28O16
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12
• InChI: InChI=1S/C26H28O16/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)41-26(37)24(36)22(34)21(33)18(42-26)8-39-25-23(35)20(32)15(31)7-38-25/h1-6,15,18,20-25,27-29,31-37H,7-8H2/t15-,18+,20-,21+,22+,23-,24+,25-,26-/m0/s1
• InChIKey: WQVCDQYJDQXJLY-AYTAIJGKSA-N
• XLogP: -2.46
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 124894946) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@]3(O)O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is WQVCDQYJDQXJLY-AYTAIJGKSA-N. The full InChI is InChI=1S/C26H28O16/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)41-26(37)24(36)22(34)21(33)18(42-26)8-39-25-23(35)20(32)15(31)7-38-25/h1-6,15,18,20-25,27-29,31-37H,7-8H2/t15-,18+,20-,21+,22+,23-,24+,25-,26-/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 596.49 g/mol, XLogP of -2.46, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 124894946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).