sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C38H37F3NaO8S+ — CID 20839270

About sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 20839270) has the molecular formula C38H37F3NaO8S+ and a molecular weight of 733.76 g/mol. Its IUPAC name is sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• PubChem CID: 20839270
• Molecular Formula: C38H37F3NaO8S+
• Molecular Weight: 733.76 g/mol
• Exact Mass: 733.21
• IUPAC Name: sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• SMILES: CCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2ccccc2C(F)(F)F)ccc(C(C)=O)c1O.[Na+]
• InChI: InChI=1S/C38H37F3O8S.Na/c1-3-12-28-31(19-18-25(23(2)42)35(28)44)48-20-11-7-5-4-6-8-15-34(36(45)26-13-9-10-14-29(26)38(39,40)41)50-24-16-17-27-30(43)22-33(37(46)47)49-32(27)21-24;/h4,6,8-10,13-19,21-22,34,36,44-45H,3,5,7,11-12,20H2,1-2H3,(H,46,47);/q;+1/b6-4-,15-8+;/t34-,36+;/m0./s1
• InChIKey: FYSKXMDZRGZCQU-KMDGNIAMSA-N
• XLogP: 5.93
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.76
LogP ≤ 5	5.93
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The IUPAC name of sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 20839270) is sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The canonical SMILES for sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2ccccc2C(F)(F)F)ccc(C(C)=O)c1O.[Na+].

What is the InChIKey of sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The InChIKey is FYSKXMDZRGZCQU-KMDGNIAMSA-N. The full InChI is InChI=1S/C38H37F3O8S.Na/c1-3-12-28-31(19-18-25(23(2)42)35(28)44)48-20-11-7-5-4-6-8-15-34(36(45)26-13-9-10-14-29(26)38(39,40)41)50-24-16-17-27-30(43)22-33(37(46)47)49-32(27)21-24;/h4,6,8-10,13-19,21-22,34,36,44-45H,3,5,7,11-12,20H2,1-2H3,(H,46,47);/q;+1/b6-4-,15-8+;/t34-,36+;/m0./s1.

What are the key properties of sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 733.76 g/mol, XLogP of 5.93, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[2-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 20839270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).