10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate

C39H36FO11S- — CID 177111910

About 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate

10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate (PubChem CID 177111910) has the molecular formula C39H36FO11S- and a molecular weight of 731.77 g/mol. Its IUPAC name is 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate.

Molecular Properties

• Compound Name: 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate
• PubChem CID: 177111910
• Molecular Formula: C39H36FO11S-
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.20
• IUPAC Name: 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate
• SMILES: CC(C)C1(Oc2cc(OCC(=O)OC3C4CC5C3OC(=O)C5C4C(=O)Oc3c4ccccc4c(S(=O)(=O)[O-])c4ccccc34)ccc2F)CCCC1
• InChI: InChI=1S/C39H37FO11S/c1-20(2)39(15-7-8-16-39)51-29-17-21(13-14-28(29)40)47-19-30(41)48-34-26-18-27-32(38(43)50-35(27)34)31(26)37(42)49-33-22-9-3-5-11-24(22)36(52(44,45)46)25-12-6-4-10-23(25)33/h3-6,9-14,17,20,26-27,31-32,34-35H,7-8,15-16,18-19H2,1-2H3,(H,44,45,46)/p-1
• InChIKey: DZPSFWQTCBUQJB-UHFFFAOYSA-M
• XLogP: 6.09
• TPSA: 154.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate?

The IUPAC name of 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate (CID 177111910) is 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate.

What is the SMILES notation for 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate?

The canonical SMILES for 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate is CC(C)C1(Oc2cc(OCC(=O)OC3C4CC5C3OC(=O)C5C4C(=O)Oc3c4ccccc4c(S(=O)(=O)[O-])c4ccccc34)ccc2F)CCCC1.

What is the InChIKey of 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate?

The InChIKey is DZPSFWQTCBUQJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H37FO11S/c1-20(2)39(15-7-8-16-39)51-29-17-21(13-14-28(29)40)47-19-30(41)48-34-26-18-27-32(38(43)50-35(27)34)31(26)37(42)49-33-22-9-3-5-11-24(22)36(52(44,45)46)25-12-6-4-10-23(25)33/h3-6,9-14,17,20,26-27,31-32,34-35H,7-8,15-16,18-19H2,1-2H3,(H,44,45,46)/p-1.

What are the key properties of 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate?

10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate has a molecular weight of 731.77 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyanthracene-9-sulfonate is sourced from PubChem (CID 177111910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).