[(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate

C18H28F3IO5S — CID 58370618

About [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate

[(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58370618) has the molecular formula C18H28F3IO5S and a molecular weight of 540.38 g/mol. Its IUPAC name is [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
• PubChem CID: 58370618
• Molecular Formula: C18H28F3IO5S
• Molecular Weight: 540.38 g/mol
• Exact Mass: 540.07
• IUPAC Name: [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
• SMILES: C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CI)O1
• InChI: InChI=1S/C18H28F3IO5S/c1-4-5-6-15-10-17(11-22)16(25-15)8-7-14(26-17)9-12(2)13(3)27-28(23,24)18(19,20)21/h12,14-16H,3-11H2,1-2H3/t12-,14?,15+,16+,17-/m1/s1
• InChIKey: ANEPZOSIAQRBQC-BKKDVFGPSA-N
• XLogP: 5.09
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate?

The IUPAC name of [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate (CID 58370618) is [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CI)O1.

What is the InChIKey of [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate?

The InChIKey is ANEPZOSIAQRBQC-BKKDVFGPSA-N. The full InChI is InChI=1S/C18H28F3IO5S/c1-4-5-6-15-10-17(11-22)16(25-15)8-7-14(26-17)9-12(2)13(3)27-28(23,24)18(19,20)21/h12,14-16H,3-11H2,1-2H3/t12-,14?,15+,16+,17-/m1/s1.

What are the key properties of [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate?

[(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 540.38 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58370618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).