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

C33H42O9S2 — CID 71661290

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

[(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate (PubChem CID 71661290) has the molecular formula C33H42O9S2 and a molecular weight of 646.82 g/mol. Its IUPAC name is [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate
• PubChem CID: 71661290
• Molecular Formula: C33H42O9S2
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.23
• IUPAC Name: [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate
• SMILES: CC(=O)O[C@@H](CCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
• InChI: InChI=1S/C33H42O9S2/c1-22(2)27-19-18-23(3)20-30(27)41-31-21-28(33(35)42-31)29(40-24(4)34)16-11-17-32(43(36,37)25-12-7-5-8-13-25)44(38,39)26-14-9-6-10-15-26/h5-10,12-15,21-23,27,29-32H,11,16-20H2,1-4H3/t23-,27+,29+,30-,31-/m1/s1
• InChIKey: MOKBKTSFNNVHFA-UTPVWQOUSA-N
• XLogP: 5.65
• TPSA: 130.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate (CID 71661290) is [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate.

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

The canonical SMILES for [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate is CC(=O)O[C@@H](CCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O.

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

The InChIKey is MOKBKTSFNNVHFA-UTPVWQOUSA-N. The full InChI is InChI=1S/C33H42O9S2/c1-22(2)27-19-18-23(3)20-30(27)41-31-21-28(33(35)42-31)29(40-24(4)34)16-11-17-32(43(36,37)25-12-7-5-8-13-25)44(38,39)26-14-9-6-10-15-26/h5-10,12-15,21-23,27,29-32H,11,16-20H2,1-4H3/t23-,27+,29+,30-,31-/m1/s1.

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

[(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate has a molecular weight of 646.82 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5,5-bis(benzenesulfonyl)-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]pentyl] acetate is sourced from PubChem (CID 71661290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).