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

C21H20O10 — CID 163020934

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 163020934) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 163020934
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8-,18-,19-,20-,21+/m0/s1
• InChIKey: GRBYFYORPBZEIN-JVTHOCSXSA-N
• XLogP: 0.78
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
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-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 163020934) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is GRBYFYORPBZEIN-JVTHOCSXSA-N. The full InChI is InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8-,18-,19-,20-,21+/m0/s1.

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.78, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163020934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).