2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one

C26H28O15 — CID 74978198

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (PubChem CID 74978198) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
• PubChem CID: 74978198
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
• SMILES: CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OCC(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O
• InChI: InChI=1S/C26H28O15/c1-8-17(31)20(34)22(36)26(38-8)41-24-19(33)16-13(29)5-10(39-25-21(35)18(32)14(30)7-37-25)6-15(16)40-23(24)9-2-3-11(27)12(28)4-9/h2-6,8,14,17-18,20-22,25-32,34-36H,7H2,1H3
• InChIKey: SWUZOZPDOFIEGX-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (CID 74978198) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one is CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OCC(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one?

The InChIKey is SWUZOZPDOFIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O15/c1-8-17(31)20(34)22(36)26(38-8)41-24-19(33)16-13(29)5-10(39-25-21(35)18(32)14(30)7-37-25)6-15(16)40-23(24)9-2-3-11(27)12(28)4-9/h2-6,8,14,17-18,20-22,25-32,34-36H,7H2,1H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.40, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one is sourced from PubChem (CID 74978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).