[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

C37H41FO5S2 — CID 71661663

About [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (PubChem CID 71661663) has the molecular formula C37H41FO5S2 and a molecular weight of 648.86 g/mol. Its IUPAC name is [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.

Molecular Properties

• Compound Name: [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
• PubChem CID: 71661663
• Molecular Formula: C37H41FO5S2
• Molecular Weight: 648.86 g/mol
• Exact Mass: 648.24
• IUPAC Name: [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
• SMILES: CC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1cc(F)ccc1CC(Sc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C37H41FO5S2/c1-23(2)30-18-15-24(3)19-33(30)42-34-22-32(37(40)43-34)36(41-25(4)39)31-21-27(38)17-16-26(31)20-35(44-28-11-7-5-8-12-28)45-29-13-9-6-10-14-29/h5-14,16-17,21-24,30,33-36H,15,18-20H2,1-4H3/t24-,30+,33-,34-,36+/m1/s1
• InChIKey: DORFWYYLECYAHM-ILGFHHCVSA-N
• XLogP: 9.17
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.86
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?

The IUPAC name of [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (CID 71661663) is [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.

What is the SMILES notation for [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?

The canonical SMILES for [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is CC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1cc(F)ccc1CC(Sc1ccccc1)Sc1ccccc1.

What is the InChIKey of [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?

The InChIKey is DORFWYYLECYAHM-ILGFHHCVSA-N. The full InChI is InChI=1S/C37H41FO5S2/c1-23(2)30-18-15-24(3)19-33(30)42-34-22-32(37(40)43-34)36(41-25(4)39)31-21-27(38)17-16-26(31)20-35(44-28-11-7-5-8-12-28)45-29-13-9-6-10-14-29/h5-14,16-17,21-24,30,33-36H,15,18-20H2,1-4H3/t24-,30+,33-,34-,36+/m1/s1.

What are the key properties of [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?

[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate has a molecular weight of 648.86 g/mol, XLogP of 9.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is sourced from PubChem (CID 71661663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).