[7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

C34H35F5O9S — CID 88525607

About [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

[7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (PubChem CID 88525607) has the molecular formula C34H35F5O9S and a molecular weight of 714.70 g/mol. Its IUPAC name is [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
• PubChem CID: 88525607
• Molecular Formula: C34H35F5O9S
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.19
• IUPAC Name: [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
• SMILES: CCCc1c(OCCCC/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/C34H35F5O9S/c1-3-10-24-27(15-14-22(20(2)40)31(24)43)46-16-9-7-5-4-6-8-11-29(26(42)19-33(35,36)34(37,38)39)49-21-12-13-23-25(41)18-30(48-32(44)45)47-28(23)17-21/h4,6,8,11-15,17-18,26,29,42-43H,3,5,7,9-10,16,19H2,1-2H3,(H,44,45)/b6-4-,11-8+/t26-,29+/m1/s1
• InChIKey: NFHMBQAFQBBHSP-REPLYDHYSA-N
• XLogP: 8.48
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	8.48
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)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The IUPAC name of [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (CID 88525607) is [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The canonical SMILES for [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is CCCc1c(OCCCC/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)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The InChIKey is NFHMBQAFQBBHSP-REPLYDHYSA-N. The full InChI is InChI=1S/C34H35F5O9S/c1-3-10-24-27(15-14-22(20(2)40)31(24)43)46-16-9-7-5-4-6-8-11-29(26(42)19-33(35,36)34(37,38)39)49-21-12-13-23-25(41)18-30(48-32(44)45)47-28(23)17-21/h4,6,8,11-15,17-18,26,29,42-43H,3,5,7,9-10,16,19H2,1-2H3,(H,44,45)/b6-4-,11-8+/t26-,29+/m1/s1.

What are the key properties of [7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

[7-[(4R,5S,6E,8Z)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate has a molecular weight of 714.70 g/mol, XLogP of 8.48, 17 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)-13-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-4-hydroxytrideca-6,8-dien-5-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 88525607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).