2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

C21H20O10 — CID 163034375

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 163034375) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• PubChem CID: 163034375
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• SMILES: C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H20O10/c1-7-17(27)18(28)19(29)21(30-7)16-12(25)5-11(24)15-13(26)6-14(31-20(15)16)8-2-3-9(22)10(23)4-8/h2-7,17-19,21-25,27-29H,1H3/t7-,17+,18+,19-,21+/m0/s1
• InChIKey: MOGFMHCJWUWJLG-SAAYWTPRSA-N
• XLogP: 0.82
• TPSA: 181.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 163034375) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The InChIKey is MOGFMHCJWUWJLG-SAAYWTPRSA-N. The full InChI is InChI=1S/C21H20O10/c1-7-17(27)18(28)19(29)21(30-7)16-12(25)5-11(24)15-13(26)6-14(31-20(15)16)8-2-3-9(22)10(23)4-8/h2-7,17-19,21-25,27-29H,1H3/t7-,17+,18+,19-,21+/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 163034375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).