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

C17H26F3IO6S — CID 58370586

About [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 58370586) has the molecular formula C17H26F3IO6S and a molecular weight of 542.35 g/mol. Its IUPAC name is [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
• PubChem CID: 58370586
• Molecular Formula: C17H26F3IO6S
• Molecular Weight: 542.35 g/mol
• Exact Mass: 542.04
• IUPAC Name: [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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)C[C@H]1CC[C@@H]2O[C@@H](CCCO)C[C@]2(CI)O1
• InChI: InChI=1S/C17H26F3IO6S/c1-11(12(2)27-28(23,24)17(18,19)20)8-13-5-6-15-16(10-21,26-13)9-14(25-15)4-3-7-22/h11,13-15,22H,2-10H2,1H3/t11-,13-,14+,15+,16-/m1/s1
• InChIKey: ZSUOCIJRCWWLHF-NZBFACKJSA-N
• XLogP: 3.68
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate (CID 58370586) is [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-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)C[C@H]1CC[C@@H]2O[C@@H](CCCO)C[C@]2(CI)O1.

What is the InChIKey of [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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 ZSUOCIJRCWWLHF-NZBFACKJSA-N. The full InChI is InChI=1S/C17H26F3IO6S/c1-11(12(2)27-28(23,24)17(18,19)20)8-13-5-6-15-16(10-21,26-13)9-14(25-15)4-3-7-22/h11,13-15,22H,2-10H2,1H3/t11-,13-,14+,15+,16-/m1/s1.

What are the key properties of [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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,5R,7aS)-2-(3-hydroxypropyl)-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 542.35 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-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 58370586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).