[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate

C14H18F3IO4 — CID 155323518

IUPAC[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1C(CCC(F)(F)F)CC2CC(=O)OC21
InChIInChI=1S/C14H18F3IO4/c1-2-9(18)13(20)22-11-7(3-4-14(15,16)17)5-8-6-10(19)21-12(8)11/h7-9,11-12H,2-6H2,1H3
InChIKeyIAAFXWSRICCFPN-UHFFFAOYSA-N
MW434.19 g/mol
LogP3.41
Rot. Bonds5

About [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate

[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate (PubChem CID 155323518) has the molecular formula C14H18F3IO4 and a molecular weight of 434.19 g/mol. Its IUPAC name is [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate.

Molecular Properties

Compound Name[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate
PubChem CID155323518
Molecular FormulaC14H18F3IO4
Molecular Weight434.19 g/mol
Exact Mass434.02
IUPAC Name[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1C(CCC(F)(F)F)CC2CC(=O)OC21
InChIInChI=1S/C14H18F3IO4/c1-2-9(18)13(20)22-11-7(3-4-14(15,16)17)5-8-6-10(19)21-12(8)11/h7-9,11-12H,2-6H2,1H3
InChIKeyIAAFXWSRICCFPN-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate?
The IUPAC name of [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate (CID 155323518) is [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate.
What is the SMILES notation for [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate?
The canonical SMILES for [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate is CCC(I)C(=O)OC1C(CCC(F)(F)F)CC2CC(=O)OC21.
What is the InChIKey of [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate?
The InChIKey is IAAFXWSRICCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3IO4/c1-2-9(18)13(20)22-11-7(3-4-14(15,16)17)5-8-6-10(19)21-12(8)11/h7-9,11-12H,2-6H2,1H3.
What are the key properties of [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate?
[2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate has a molecular weight of 434.19 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate is sourced from PubChem (CID 155323518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).