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

C37H41FO9S2 — CID 71661664

About [(S)-[2-[2,2-bis(benzenesulfonyl)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(benzenesulfonyl)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 71661664) has the molecular formula C37H41FO9S2 and a molecular weight of 712.86 g/mol. Its IUPAC name is [(S)-[2-[2,2-bis(benzenesulfonyl)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(benzenesulfonyl)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: 71661664
• Molecular Formula: C37H41FO9S2
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.22
• IUPAC Name: [(S)-[2-[2,2-bis(benzenesulfonyl)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)CCC2C(C)C)OC1=O)c1cc(F)ccc1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H41FO9S2/c1-23(2)30-18-15-24(3)19-33(30)46-34-22-32(37(40)47-34)36(45-25(4)39)31-21-27(38)17-16-26(31)20-35(48(41,42)28-11-7-5-8-12-28)49(43,44)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: KDEPMMNENACDHD-PBCBGRQRSA-N
• XLogP: 6.53
• TPSA: 130.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[2,2-bis(benzenesulfonyl)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(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (CID 71661664) is [(S)-[2-[2,2-bis(benzenesulfonyl)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(benzenesulfonyl)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(benzenesulfonyl)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)CCC2C(C)C)OC1=O)c1cc(F)ccc1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(S)-[2-[2,2-bis(benzenesulfonyl)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 KDEPMMNENACDHD-PBCBGRQRSA-N. The full InChI is InChI=1S/C37H41FO9S2/c1-23(2)30-18-15-24(3)19-33(30)46-34-22-32(37(40)47-34)36(45-25(4)39)31-21-27(38)17-16-26(31)20-35(48(41,42)28-11-7-5-8-12-28)49(43,44)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(benzenesulfonyl)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(benzenesulfonyl)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 712.86 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[2,2-bis(benzenesulfonyl)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 71661664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).