7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C36H36O11S — CID 57256248

About 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 57256248) has the molecular formula C36H36O11S and a molecular weight of 676.74 g/mol. Its IUPAC name is 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• PubChem CID: 57256248
• Molecular Formula: C36H36O11S
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.20
• IUPAC Name: 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
• SMILES: CCCc1c(OCCCCC=CC=C[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2ccc(C(=O)O)o2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C36H36O11S/c1-3-10-25-27(15-14-23(21(2)37)33(25)39)45-18-9-7-5-4-6-8-11-32(34(40)28-16-17-29(46-28)35(41)42)48-22-12-13-24-26(38)20-31(36(43)44)47-30(24)19-22/h4,6,8,11-17,19-20,32,34,39-40H,3,5,7,9-10,18H2,1-2H3,(H,41,42)(H,43,44)/t32-,34+/m0/s1
• InChIKey: MFMBJCQXEVHCKU-UZNNEEJFSA-N
• XLogP: 7.20
• TPSA: 184.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The IUPAC name of 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 57256248) is 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCc1c(OCCCCC=CC=C[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2ccc(C(=O)O)o2)ccc(C(C)=O)c1O.

What is the InChIKey of 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

The InChIKey is MFMBJCQXEVHCKU-UZNNEEJFSA-N. The full InChI is InChI=1S/C36H36O11S/c1-3-10-25-27(15-14-23(21(2)37)33(25)39)45-18-9-7-5-4-6-8-11-32(34(40)28-16-17-29(46-28)35(41)42)48-22-12-13-24-26(38)20-31(36(43)44)47-30(24)19-22/h4,6,8,11-17,19-20,32,34,39-40H,3,5,7,9-10,18H2,1-2H3,(H,41,42)(H,43,44)/t32-,34+/m0/s1.

What are the key properties of 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?

7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 676.74 g/mol, XLogP of 7.20, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 57256248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).