3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid

C27H28O17 — CID 74978070

About 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 74978070) has the molecular formula C27H28O17 and a molecular weight of 624.50 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 74978070
• Molecular Formula: C27H28O17
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.13
• IUPAC Name: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O
• InChI: InChI=1S/C27H28O17/c28-7-13-15(31)17(33)20(36)26(42-13)40-10-5-11(30)14-12(6-10)41-22(8-1-3-9(29)4-2-8)23(16(14)32)43-27-21(37)18(34)19(35)24(44-27)25(38)39/h1-6,13,15,17-21,24,26-31,33-37H,7H2,(H,38,39)
• InChIKey: GFZWQMNBKUJLDI-UHFFFAOYSA-N
• XLogP: -2.68
• TPSA: 286.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.50
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid (CID 74978070) is 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O.

What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid?

The InChIKey is GFZWQMNBKUJLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O17/c28-7-13-15(31)17(33)20(36)26(42-13)40-10-5-11(30)14-12(6-10)41-22(8-1-3-9(29)4-2-8)23(16(14)32)43-27-21(37)18(34)19(35)24(44-27)25(38)39/h1-6,13,15,17-21,24,26-31,33-37H,7H2,(H,38,39).

What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 624.50 g/mol, XLogP of -2.68, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 74978070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).