3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H24O13 — CID 162943322

About 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162943322) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 162943322
• Molecular Formula: C23H24O13
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.12
• IUPAC Name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c(O)c3c(=O)c2O)ccc1O
• InChI: InChI=1S/C23H24O13/c1-32-10-5-8(3-4-9(10)25)21-19(30)16(27)14-11(34-21)6-12(22(33-2)17(14)28)35-23-20(31)18(29)15(26)13(7-24)36-23/h3-6,13,15,18,20,23-26,28-31H,7H2,1-2H3/t13-,15-,18+,20+,23-/m1/s1
• InChIKey: FBOPMOBFNZUGSZ-QEYKRODSSA-N
• XLogP: -0.23
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162943322) is 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c(O)c3c(=O)c2O)ccc1O.

What is the InChIKey of 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is FBOPMOBFNZUGSZ-QEYKRODSSA-N. The full InChI is InChI=1S/C23H24O13/c1-32-10-5-8(3-4-9(10)25)21-19(30)16(27)14-11(34-21)6-12(22(33-2)17(14)28)35-23-20(31)18(29)15(26)13(7-24)36-23/h3-6,13,15,18,20,23-26,28-31H,7H2,1-2H3/t13-,15-,18+,20+,23-/m1/s1.

What are the key properties of 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 508.43 g/mol, XLogP of -0.23, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162943322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).