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

C21H22O11 — CID 124871884

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

(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (PubChem CID 124871884) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 124871884
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c21
• InChI: InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14-,17+,19-,20-,21+/m1/s1
• InChIKey: FNJRUYGFVNGXTL-TYMAPKRHSA-N
• XLogP: -0.27
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	8
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 (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (CID 124871884) is (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c21.

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

The InChIKey is FNJRUYGFVNGXTL-TYMAPKRHSA-N. The full InChI is InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14-,17+,19-,20-,21+/m1/s1.

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

(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one has a molecular weight of 450.40 g/mol, XLogP of -0.27, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 124871884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).