[7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

C32H31F5O9S — CID 88525610

About [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

[7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (PubChem CID 88525610) has the molecular formula C32H31F5O9S and a molecular weight of 686.65 g/mol. Its IUPAC name is [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
• PubChem CID: 88525610
• Molecular Formula: C32H31F5O9S
• Molecular Weight: 686.65 g/mol
• Exact Mass: 686.16
• IUPAC Name: [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
• SMILES: CCCc1c(OCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)[C@H](O)CC(F)(F)C(F)(F)F)ccc(C(C)=O)c1O
• InChI: InChI=1S/C32H31F5O9S/c1-3-8-22-25(13-12-20(18(2)38)29(22)41)44-14-7-5-4-6-9-27(24(40)17-31(33,34)32(35,36)37)47-19-10-11-21-23(39)16-28(46-30(42)43)45-26(21)15-19/h4-6,9-13,15-16,24,27,40-41H,3,7-8,14,17H2,1-2H3,(H,42,43)/b5-4-,9-6+/t24-,27+/m1/s1
• InChIKey: OFSBRKRNEMXGER-OZIRGCDMSA-N
• XLogP: 7.70
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The IUPAC name of [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (CID 88525610) is [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The canonical SMILES for [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is CCCc1c(OCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(OC(=O)O)oc3c2)[C@H](O)CC(F)(F)C(F)(F)F)ccc(C(C)=O)c1O.

What is the InChIKey of [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The InChIKey is OFSBRKRNEMXGER-OZIRGCDMSA-N. The full InChI is InChI=1S/C32H31F5O9S/c1-3-8-22-25(13-12-20(18(2)38)29(22)41)44-14-7-5-4-6-9-27(24(40)17-31(33,34)32(35,36)37)47-19-10-11-21-23(39)16-28(46-30(42)43)45-26(21)15-19/h4-6,9-13,15-16,24,27,40-41H,3,7-8,14,17H2,1-2H3,(H,42,43)/b5-4-,9-6+/t24-,27+/m1/s1.

What are the key properties of [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

[7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate has a molecular weight of 686.65 g/mol, XLogP of 7.70, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4R,5S,6E,8Z)-11-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxyundeca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 88525610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).