7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C35H37F5O8S — CID 57263632

About 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 57263632) has the molecular formula C35H37F5O8S and a molecular weight of 712.73 g/mol. Its IUPAC name is 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• PubChem CID: 57263632
• Molecular Formula: C35H37F5O8S
• Molecular Weight: 712.73 g/mol
• Exact Mass: 712.21
• IUPAC Name: 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• SMILES: CCCc1c(OCCCCC=CC=C[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)CCC(F)(F)C(F)(F)F)ccc(C(C)=O)c1O
• InChI: InChI=1S/C35H37F5O8S/c1-3-10-25-28(15-14-23(21(2)41)32(25)44)47-18-9-7-5-4-6-8-11-31(26(42)16-17-34(36,37)35(38,39)40)49-22-12-13-24-27(43)20-30(33(45)46)48-29(24)19-22/h4,6,8,11-15,19-20,26,31,42,44H,3,5,7,9-10,16-18H2,1-2H3,(H,45,46)/t26-,31+/m1/s1
• InChIKey: IUNCIVKGYLRRRR-NEEKEDPPSA-N
• XLogP: 8.51
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.73
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The IUPAC name of 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 57263632) is 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCc1c(OCCCCC=CC=C[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)CCC(F)(F)C(F)(F)F)ccc(C(C)=O)c1O.

What is the InChIKey of 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The InChIKey is IUNCIVKGYLRRRR-NEEKEDPPSA-N. The full InChI is InChI=1S/C35H37F5O8S/c1-3-10-25-28(15-14-23(21(2)41)32(25)44)47-18-9-7-5-4-6-8-11-31(26(42)16-17-34(36,37)35(38,39)40)49-22-12-13-24-27(43)20-30(33(45)46)48-29(24)19-22/h4,6,8,11-15,19-20,26,31,42,44H,3,5,7,9-10,16-18H2,1-2H3,(H,45,46)/t26-,31+/m1/s1.

What are the key properties of 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 712.73 g/mol, XLogP of 8.51, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 57263632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).