sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate

C27H33NaO9SSi — CID 169435459

About sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate

sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate (PubChem CID 169435459) has the molecular formula C27H33NaO9SSi and a molecular weight of 584.70 g/mol. Its IUPAC name is sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate
• PubChem CID: 169435459
• Molecular Formula: C27H33NaO9SSi
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.15
• IUPAC Name: sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate
• SMILES: COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(=O)(=O)[O-])c(OC)c2)ccc1O[Si](C)(C)C(C)(C)C.[Na+]
• InChI: InChI=1S/C27H34O9SSi.Na/c1-27(2,3)38(6,7)36-24-15-11-20(17-26(24)34-5)9-13-22(29)18-21(28)12-8-19-10-14-23(25(16-19)33-4)35-37(30,31)32;/h8-18,29H,1-7H3,(H,30,31,32);/q;+1/p-1/b12-8+,13-9+,22-18-
• InChIKey: CWRPDBWSOMGQMZ-PEIDTILCSA-M
• XLogP: 2.67
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate?

The IUPAC name of sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate (CID 169435459) is sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate.

What is the SMILES notation for sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate?

The canonical SMILES for sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate is COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(=O)(=O)[O-])c(OC)c2)ccc1O[Si](C)(C)C(C)(C)C.[Na+].

What is the InChIKey of sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate?

The InChIKey is CWRPDBWSOMGQMZ-PEIDTILCSA-M. The full InChI is InChI=1S/C27H34O9SSi.Na/c1-27(2,3)38(6,7)36-24-15-11-20(17-26(24)34-5)9-13-22(29)18-21(28)12-8-19-10-14-23(25(16-19)33-4)35-37(30,31)32;/h8-18,29H,1-7H3,(H,30,31,32);/q;+1/p-1/b12-8+,13-9+,22-18-;.

What are the key properties of sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate?

sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate has a molecular weight of 584.70 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[(1E,4Z,6E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2-methoxyphenyl] sulfate is sourced from PubChem (CID 169435459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).