4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone

C27H20O10 — CID 175793750

About 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone

4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone (PubChem CID 175793750) has the molecular formula C27H20O10 and a molecular weight of 504.45 g/mol. Its IUPAC name is 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone
• PubChem CID: 175793750
• Molecular Formula: C27H20O10
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.11
• IUPAC Name: 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(C(=O)C=C=O)C(=O)C=C=O)c2)ccc1O
• InChI: InChI=1S/C27H20O10/c1-36-25-14-17(4-8-21(25)32)2-6-19(30)16-20(31)7-3-18-5-9-22(33)26(15-18)37-27(23(34)10-12-28)24(35)11-13-29/h2-11,14-15,27,32-33H,16H2,1H3/b6-2+,7-3+
• InChIKey: KNAVFCWAWFJBRJ-YPCIICBESA-N
• XLogP: 2.02
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone?

The IUPAC name of 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone (CID 175793750) is 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone.

What is the SMILES notation for 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone?

The canonical SMILES for 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(C(=O)C=C=O)C(=O)C=C=O)c2)ccc1O.

What is the InChIKey of 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone?

The InChIKey is KNAVFCWAWFJBRJ-YPCIICBESA-N. The full InChI is InChI=1S/C27H20O10/c1-36-25-14-17(4-8-21(25)32)2-6-19(30)16-20(31)7-3-18-5-9-22(33)26(15-18)37-27(23(34)10-12-28)24(35)11-13-29/h2-11,14-15,27,32-33H,16H2,1H3/b6-2+,7-3+.

What are the key properties of 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone?

4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone has a molecular weight of 504.45 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenoxy]hepta-1,6-diene-1,3,5,7-tetrone is sourced from PubChem (CID 175793750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).