5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one

C21H20O10 — CID 163058695

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one (PubChem CID 163058695) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one
• PubChem CID: 163058695
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one
• SMILES: O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@H]3O)c(O)cc(O)c12
• InChI: InChI=1S/C21H20O10/c22-7-14-18(27)19(28)17(21(29)31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18-,19-,21+/m0/s1
• InChIKey: COQZFYPWPVGBOX-BFNBLTCZSA-N
• XLogP: 0.09
• TPSA: 181.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one (CID 163058695) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3[C@H](O)[C@@H](O)[C@H](CO)O[C@H]3O)c(O)cc(O)c12.

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

The InChIKey is COQZFYPWPVGBOX-BFNBLTCZSA-N. The full InChI is InChI=1S/C21H20O10/c22-7-14-18(27)19(28)17(21(29)31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18-,19-,21+/m0/s1.

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromen-4-one is sourced from PubChem (CID 163058695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).