3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

C22H34F3IO7S — CID 90206672

IUPAC3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)CC1CCC2OC(CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1
InChIInChI=1S/C22H34F3IO7S/c1-14(15(2)33-34(28,29)22(23,24)25)11-16-8-9-18-21(13-26,32-16)12-17(31-18)7-6-10-30-19(27)20(3,4)5/h14,16-18H,2,6-13H2,1,3-5H3/t14-,16?,17?,18?,21-/m1/s1
InChIKeySXFLIOXFLFLPQP-INMJNZOJSA-N
MW626.47 g/mol
LogP5.27
Rot. Bonds10

About 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate

3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 90206672) has the molecular formula C22H34F3IO7S and a molecular weight of 626.47 g/mol. Its IUPAC name is 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID90206672
Molecular FormulaC22H34F3IO7S
Molecular Weight626.47 g/mol
Exact Mass626.10
IUPAC Name3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@H](C)CC1CCC2OC(CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1
InChIInChI=1S/C22H34F3IO7S/c1-14(15(2)33-34(28,29)22(23,24)25)11-16-8-9-18-21(13-26,32-16)12-17(31-18)7-6-10-30-19(27)20(3,4)5/h14,16-18H,2,6-13H2,1,3-5H3/t14-,16?,17?,18?,21-/m1/s1
InChIKeySXFLIOXFLFLPQP-INMJNZOJSA-N
XLogP5.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate (CID 90206672) is 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is C=C(OS(=O)(=O)C(F)(F)F)[C@H](C)CC1CCC2OC(CCCOC(=O)C(C)(C)C)C[C@]2(CI)O1.
What is the InChIKey of 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is SXFLIOXFLFLPQP-INMJNZOJSA-N. The full InChI is InChI=1S/C22H34F3IO7S/c1-14(15(2)33-34(28,29)22(23,24)25)11-16-8-9-18-21(13-26,32-16)12-17(31-18)7-6-10-30-19(27)20(3,4)5/h14,16-18H,2,6-13H2,1,3-5H3/t14-,16?,17?,18?,21-/m1/s1.
What are the key properties of 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate?
3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 626.47 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90206672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).