5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C26H28O18 — CID 162944525

About 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 162944525) has the molecular formula C26H28O18 and a molecular weight of 628.49 g/mol. Its IUPAC name is 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 162944525
• Molecular Formula: C26H28O18
• Molecular Weight: 628.49 g/mol
• Exact Mass: 628.13
• IUPAC Name: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: O=c1cc(-c2cc(O)c(O)c(O)c2)oc2c(OC3OCC(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12
• InChI: InChI=1S/C26H28O18/c27-4-12-16(34)18(36)20(38)26(42-12)43-23-17(35)13-7(28)3-11(6-1-8(29)14(32)9(30)2-6)41-22(13)24(21(23)39)44-25-19(37)15(33)10(31)5-40-25/h1-3,10,12,15-16,18-20,25-27,29-39H,4-5H2
• InChIKey: VDGSGFKWAAGHPC-UHFFFAOYSA-N
• XLogP: -3.02
• TPSA: 309.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 162944525) is 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is O=c1cc(-c2cc(O)c(O)c(O)c2)oc2c(OC3OCC(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12.

What is the InChIKey of 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The InChIKey is VDGSGFKWAAGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O18/c27-4-12-16(34)18(36)20(38)26(42-12)43-23-17(35)13-7(28)3-11(6-1-8(29)14(32)9(30)2-6)41-22(13)24(21(23)39)44-25-19(37)15(33)10(31)5-40-25/h1-3,10,12,15-16,18-20,25-27,29-39H,4-5H2.

What are the key properties of 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 628.49 g/mol, XLogP of -3.02, 6 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162944525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).