5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

C26H28O15 — CID 74977846

About 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 74977846) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 74977846
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)c(O)c(O)c12
• InChI: InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)13-5-11(28)17-14(39-13)6-15(19(31)21(17)33)40-26-24(36)22(34)20(32)16(41-26)8-38-25-23(35)18(30)12(29)7-37-25/h1-6,12,16,18,20,22-27,29-36H,7-8H2
• InChIKey: SGXXRDVIARYNMJ-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.78
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 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (CID 74977846) is 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)c(O)c(O)c12.

What is the InChIKey of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is SGXXRDVIARYNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)13-5-11(28)17-14(39-13)6-15(19(31)21(17)33)40-26-24(36)22(34)20(32)16(41-26)8-38-25-23(35)18(30)12(29)7-37-25/h1-6,12,16,18,20,22-27,29-36H,7-8H2.

What are the key properties of 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.78, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 74977846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).