(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane

C26H31AuO6 — CID 174922964

About (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane (PubChem CID 174922964) has the molecular formula C26H31AuO6 and a molecular weight of 636.50 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane.

Molecular Properties

• Compound Name: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane
• PubChem CID: 174922964
• Molecular Formula: C26H31AuO6
• Molecular Weight: 636.50 g/mol
• Exact Mass: 636.18
• IUPAC Name: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.[Au+].[CH2-]CCCC
• InChI: InChI=1S/C21H20O6.C5H11.Au/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-3-5-4-2;/h3-12,24-25H,13H2,1-2H3;1,3-5H2,2H3;/q;-1;+1/b7-3+,8-4+
• InChIKey: ZTFKYJQUEPEWON-SAVPNDSOSA-N
• XLogP: 5.38
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane?

The IUPAC name of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane (CID 174922964) is (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane.

What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane?

The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.[Au+].[CH2-]CCCC.

What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane?

The InChIKey is ZTFKYJQUEPEWON-SAVPNDSOSA-N. The full InChI is InChI=1S/C21H20O6.C5H11.Au/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-3-5-4-2;/h3-12,24-25H,13H2,1-2H3;1,3-5H2,2H3;/q;-1;+1/b7-3+,8-4+;;.

What are the key properties of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane?

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane has a molecular weight of 636.50 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane is sourced from PubChem (CID 174922964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).