[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

C38H43FO9S2 — CID 71661839

About [(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (PubChem CID 71661839) has the molecular formula C38H43FO9S2 and a molecular weight of 726.89 g/mol. Its IUPAC name is [(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
• PubChem CID: 71661839
• Molecular Formula: C38H43FO9S2
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.23
• IUPAC Name: [(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-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)[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1cc(F)ccc1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C38H43FO9S2/c1-23(2)31-19-16-24(3)20-33(31)47-38-25(4)35(37(41)48-38)36(46-26(5)40)32-22-28(39)18-17-27(32)21-34(49(42,43)29-12-8-6-9-13-29)50(44,45)30-14-10-7-11-15-30/h6-15,17-18,22-24,31,33-34,36,38H,16,19-21H2,1-5H3/t24-,31+,33-,36+,38-/m1/s1
• InChIKey: MFZMOVNRNOVMJB-RURFDAISSA-N
• XLogP: 6.92
• TPSA: 130.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	6.92
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)-3-methyl-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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (CID 71661839) is [(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-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)-3-methyl-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)-3-methyl-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)[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?

The InChIKey is MFZMOVNRNOVMJB-RURFDAISSA-N. The full InChI is InChI=1S/C38H43FO9S2/c1-23(2)31-19-16-24(3)20-33(31)47-38-25(4)35(37(41)48-38)36(46-26(5)40)32-22-28(39)18-17-27(32)21-34(49(42,43)29-12-8-6-9-13-29)50(44,45)30-14-10-7-11-15-30/h6-15,17-18,22-24,31,33-34,36,38H,16,19-21H2,1-5H3/t24-,31+,33-,36+,38-/m1/s1.

What are the key properties of [(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate has a molecular weight of 726.89 g/mol, XLogP of 6.92, 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)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is sourced from PubChem (CID 71661839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).