2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O11 — CID 51694626

About 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 51694626) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 51694626
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C21H20O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-6,15-16,18-19,21-23,25-29H,7H2/t15-,16+,18+,19+,21-/m0/s1
• InChIKey: SRYAJAYCKDFWKE-PEUOEFDXSA-N
• XLogP: -0.24
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 51694626) is 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,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)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12.

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

The InChIKey is SRYAJAYCKDFWKE-PEUOEFDXSA-N. The full InChI is InChI=1S/C21H20O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-6,15-16,18-19,21-23,25-29H,7H2/t15-,16+,18+,19+,21-/m0/s1.

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

2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 448.38 g/mol, XLogP of -0.24, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 51694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).