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

C28H32O16 — CID 74977747

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

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (PubChem CID 74977747) has the molecular formula C28H32O16 and a molecular weight of 624.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
• PubChem CID: 74977747
• Molecular Formula: C28H32O16
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.17
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
• SMILES: COc1cc(-c2cc(=O)c3c(O)c(C4OCC(O)C(O)C4O)c(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(OC)c1O
• InChI: InChI=1S/C28H32O16/c1-40-12-3-8(4-13(41-2)19(12)33)11-5-9(30)15-21(35)16(27-24(38)18(32)10(31)7-42-27)22(36)17(26(15)43-11)28-25(39)23(37)20(34)14(6-29)44-28/h3-5,10,14,18,20,23-25,27-29,31-39H,6-7H2,1-2H3
• InChIKey: XQDGMPOBWCDCTK-UHFFFAOYSA-N
• XLogP: -1.74
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (CID 74977747) is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one is COc1cc(-c2cc(=O)c3c(O)c(C4OCC(O)C(O)C4O)c(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc(OC)c1O.

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

The InChIKey is XQDGMPOBWCDCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O16/c1-40-12-3-8(4-13(41-2)19(12)33)11-5-9(30)15-21(35)16(27-24(38)18(32)10(31)7-42-27)22(36)17(26(15)43-11)28-25(39)23(37)20(34)14(6-29)44-28/h3-5,10,14,18,20,23-25,27-29,31-39H,6-7H2,1-2H3.

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

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one has a molecular weight of 624.55 g/mol, XLogP of -1.74, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one is sourced from PubChem (CID 74977747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).