2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one

C21H20O11 — CID 162904038

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one (PubChem CID 162904038) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one
• PubChem CID: 162904038
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12
• InChI: InChI=1S/C21H20O11/c22-9-2-1-7(3-11(9)24)13-6-12(25)16-14(31-13)5-10(23)8(17(16)26)4-15-18(27)19(28)20(29)21(30)32-15/h1-3,5-6,15,18-24,26-30H,4H2/t15-,18+,19+,20-,21+/m1/s1
• InChIKey: OKAAUPHNLSGKJG-JUHPOPGZSA-N
• XLogP: -0.38
• TPSA: 201.28 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	448.38
LogP ≤ 5	-0.38
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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one (CID 162904038) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one?

The InChIKey is OKAAUPHNLSGKJG-JUHPOPGZSA-N. The full InChI is InChI=1S/C21H20O11/c22-9-2-1-7(3-11(9)24)13-6-12(25)16-14(31-13)5-10(23)8(17(16)26)4-15-18(27)19(28)20(29)21(30)32-15/h1-3,5-6,15,18-24,26-30H,4H2/t15-,18+,19+,20-,21+/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one has a molecular weight of 448.38 g/mol, XLogP of -0.38, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one is sourced from PubChem (CID 162904038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).