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

C22H22O12 — CID 163026779

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

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 163026779) has the molecular formula C22H22O12 and a molecular weight of 478.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 163026779
• Molecular Formula: C22H22O12
• Molecular Weight: 478.41 g/mol
• Exact Mass: 478.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c12
• InChI: InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1
• InChIKey: HJOBXPHWOUTSLV-VRUXIHJPSA-N
• XLogP: -0.24
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.41
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 163026779) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c12.

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

The InChIKey is HJOBXPHWOUTSLV-VRUXIHJPSA-N. The full InChI is InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1.

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

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 478.41 g/mol, XLogP of -0.24, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163026779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).