[7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

C31H29Cl2F3O9S — CID 88525601

About [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate

[7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (PubChem CID 88525601) has the molecular formula C31H29Cl2F3O9S and a molecular weight of 705.53 g/mol. Its IUPAC name is [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate
• PubChem CID: 88525601
• Molecular Formula: C31H29Cl2F3O9S
• Molecular Weight: 705.53 g/mol
• Exact Mass: 704.09
• IUPAC Name: [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-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)C(Cl)(Cl)C(F)(F)F)ccc(C(C)=O)c1O
• InChI: InChI=1S/C31H29Cl2F3O9S/c1-3-8-21-23(13-12-19(17(2)37)27(21)39)43-14-7-5-4-6-9-25(28(40)30(32,33)31(34,35)36)46-18-10-11-20-22(38)16-26(45-29(41)42)44-24(20)15-18/h4-6,9-13,15-16,25,28,39-40H,3,7-8,14H2,1-2H3,(H,41,42)/b5-4-,9-6+/t25-,28+/m0/s1
• InChIKey: LUKYTNUOLZCFJI-UFVYSEJJSA-N
• XLogP: 7.85
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.53
LogP ≤ 5	7.85
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The IUPAC name of [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate (CID 88525601) is [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The canonical SMILES for [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-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)C(Cl)(Cl)C(F)(F)F)ccc(C(C)=O)c1O.

What is the InChIKey of [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

The InChIKey is LUKYTNUOLZCFJI-UFVYSEJJSA-N. The full InChI is InChI=1S/C31H29Cl2F3O9S/c1-3-8-21-23(13-12-19(17(2)37)27(21)39)43-14-7-5-4-6-9-25(28(40)30(32,33)31(34,35)36)46-18-10-11-20-22(38)16-26(45-29(41)42)44-24(20)15-18/h4-6,9-13,15-16,25,28,39-40H,3,7-8,14H2,1-2H3,(H,41,42)/b5-4-,9-6+/t25-,28+/m0/s1.

What are the key properties of [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate?

[7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate has a molecular weight of 705.53 g/mol, XLogP of 7.85, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(3R,4S,5E,7Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-2,2-dichloro-1,1,1-trifluoro-3-hydroxydeca-5,7-dien-4-yl]sulfanyl-4-oxochromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 88525601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).