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

C23H24O12 — CID 162964433

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

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162964433) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 162964433
• Molecular Formula: C23H24O12
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1
• InChI: InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-13(32-2)11(25)5-9)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19-,20-,23-/m0/s1
• InChIKey: AJRPVOZGWVGWPP-OCDZFRPQSA-N
• XLogP: 0.07
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162964433) is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1.

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

The InChIKey is AJRPVOZGWVGWPP-OCDZFRPQSA-N. The full InChI is InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-13(32-2)11(25)5-9)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19-,20-,23-/m0/s1.

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

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 492.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162964433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).