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

C22H22O11 — CID 162956924

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

5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162956924) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 162956924
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c2c1=O
• InChI: InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18-,19-,22-/m0/s1
• InChIKey: FQKGNOGAGLOTLV-FKTFMUQYSA-N
• XLogP: 0.06
• TPSA: 179.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162956924) is 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,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-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c2c1=O.

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

The InChIKey is FQKGNOGAGLOTLV-FKTFMUQYSA-N. The full InChI is InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18-,19-,22-/m0/s1.

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

5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162956924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).