4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one

C21H20O9 — CID 163021953

About 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one

4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one (PubChem CID 163021953) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
• PubChem CID: 163021953
• Molecular Formula: C21H20O9
• Molecular Weight: 416.38 g/mol
• Exact Mass: 416.11
• IUPAC Name: 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
• SMILES: C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(28-9)29-12-7-13(23)16-14(8-12)30-15(18(16)25)6-10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19-,20-,21+/m0/s1
• InChIKey: ZWKNCUQZWIAEDC-LHOLCCHNSA-N
• XLogP: 0.92
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.38
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?

The IUPAC name of 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one (CID 163021953) is 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one.

What is the SMILES notation for 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?

The canonical SMILES for 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one is C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?

The InChIKey is ZWKNCUQZWIAEDC-LHOLCCHNSA-N. The full InChI is InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(28-9)29-12-7-13(23)16-14(8-12)30-15(18(16)25)6-10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19-,20-,21+/m0/s1.

What are the key properties of 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?

4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one has a molecular weight of 416.38 g/mol, XLogP of 0.92, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one is sourced from PubChem (CID 163021953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).