7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid

C21H25F8IO11S — CID 173494491

About 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid

7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid (PubChem CID 173494491) has the molecular formula C21H25F8IO11S and a molecular weight of 764.37 g/mol. Its IUPAC name is 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid.

Molecular Properties

• Compound Name: 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid
• PubChem CID: 173494491
• Molecular Formula: C21H25F8IO11S
• Molecular Weight: 764.37 g/mol
• Exact Mass: 764.00
• IUPAC Name: 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid
• SMILES: CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)OC3[C@H]2OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C=C(I)CCC(=O)O)O1
• InChI: InChI=1S/C21H25F8IO11S/c1-16(2)35-8-10(37-16)12-13(14-15(36-12)39-17(3,4)38-14)40-42(33,34)21(28,29)20(26,27)41-19(24,25)18(22,23)7-9(30)5-6-11(31)32/h7,10,12-15H,5-6,8H2,1-4H3,(H,31,32)/t10?,12-,13+,14?,15-/m1/s1
• InChIKey: IDIFBSUHXXIAGA-NBEQXCBPSA-N
• XLogP: 4.34
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.37
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid?

The IUPAC name of 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid (CID 173494491) is 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid.

What is the SMILES notation for 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid?

The canonical SMILES for 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)OC3[C@H]2OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C=C(I)CCC(=O)O)O1.

What is the InChIKey of 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid?

The InChIKey is IDIFBSUHXXIAGA-NBEQXCBPSA-N. The full InChI is InChI=1S/C21H25F8IO11S/c1-16(2)35-8-10(37-16)12-13(14-15(36-12)39-17(3,4)38-14)40-42(33,34)21(28,29)20(26,27)41-19(24,25)18(22,23)7-9(30)5-6-11(31)32/h7,10,12-15H,5-6,8H2,1-4H3,(H,31,32)/t10?,12-,13+,14?,15-/m1/s1.

What are the key properties of 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid?

7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid has a molecular weight of 764.37 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[(3aR,5R,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfonyl]-1,1,2,2-tetrafluoroethoxy]-6,6,7,7-tetrafluoro-4-iodohept-4-enoic acid is sourced from PubChem (CID 173494491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).