(E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid

C27H22O9 — CID 160958952

About (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid

(E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid (PubChem CID 160958952) has the molecular formula C27H22O9 and a molecular weight of 490.46 g/mol. Its IUPAC name is (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid.

Molecular Properties

• Compound Name: (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid
• PubChem CID: 160958952
• Molecular Formula: C27H22O9
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.13
• IUPAC Name: (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid
• SMILES: O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C[C@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C27H22O9/c28-18(11-17(27(34)35)9-14-1-6-20(29)23(32)10-14)5-2-15-3-8-22(31)26-19(15)13-25(36-26)16-4-7-21(30)24(33)12-16/h1-8,10,12-13,17,29-33H,9,11H2,(H,34,35)/b5-2+/t17-/m0/s1
• InChIKey: SWTMJQJFUNTQKY-RTZWDOBSSA-N
• XLogP: 4.54
• TPSA: 168.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid?

The IUPAC name of (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid (CID 160958952) is (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid.

What is the SMILES notation for (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid?

The canonical SMILES for (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid is O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C[C@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid?

The InChIKey is SWTMJQJFUNTQKY-RTZWDOBSSA-N. The full InChI is InChI=1S/C27H22O9/c28-18(11-17(27(34)35)9-14-1-6-20(29)23(32)10-14)5-2-15-3-8-22(31)26-19(15)13-25(36-26)16-4-7-21(30)24(33)12-16/h1-8,10,12-13,17,29-33H,9,11H2,(H,34,35)/b5-2+/t17-/m0/s1.

What are the key properties of (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid?

(E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid has a molecular weight of 490.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid is sourced from PubChem (CID 160958952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).