2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one

C26H28O16 — CID 162801595

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one (PubChem CID 162801595) has the molecular formula C26H28O16 and a molecular weight of 596.49 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
• PubChem CID: 162801595
• Molecular Formula: C26H28O16
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)c(O)c12
• InChI: InChI=1S/C26H28O16/c27-6-14-17(32)19(34)20(35)26(40-14)42-24-21(36)23(41-25(38)22(24)37)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2
• InChIKey: IHCSECSAXPWPMA-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 280.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one (CID 162801595) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)c(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one?

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

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one has a molecular weight of 596.49 g/mol, XLogP of -2.42, 5 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one is sourced from PubChem (CID 162801595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).