[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate

About [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate

[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate (PubChem CID 129145485) has the molecular formula C20H23F6IO6 and a molecular weight of 600.29 g/mol. Its IUPAC name is [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate.

Molecular Properties

Compound Name	[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate
PubChem CID	129145485
Molecular Formula	C20H23F6IO6
Molecular Weight	600.29 g/mol
Exact Mass	600.04
IUPAC Name	[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate
SMILES	C=C(I)C(=O)OC1CCC2(C3(OC(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC3)CC1OC2=O
InChI	InChI=1S/C20H23F6IO6/c1-10(27)14(28)31-12-5-8-16(9-13(12)32-15(16)29)17(6-3-4-7-17)33-11(2)18(30,19(21,22)23)20(24,25)26/h11-13,30H,1,3-9H2,2H3
InChIKey	MIQWTEBHFDURNP-UHFFFAOYSA-N
XLogP	4.52
TPSA	82.06 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.29
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate?

The IUPAC name of [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate (CID 129145485) is [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate.

What is the SMILES notation for [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate?

The canonical SMILES for [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate is C=C(I)C(=O)OC1CCC2(C3(OC(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC3)CC1OC2=O.

What is the InChIKey of [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate?

The InChIKey is MIQWTEBHFDURNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6IO6/c1-10(27)14(28)31-12-5-8-16(9-13(12)32-15(16)29)17(6-3-4-7-17)33-11(2)18(30,19(21,22)23)20(24,25)26/h11-13,30H,1,3-9H2,2H3.

What are the key properties of [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate?

[7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate has a molecular weight of 600.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxycyclopentyl]-6-oxabicyclo[3.2.1]octan-4-yl] 2-iodoprop-2-enoate is sourced from PubChem (CID 129145485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).