7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C15H22F4O5 — CID 123381420

IUPAC7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)C(F)CC2(CO2)C1C1(C)OC1CCOCC(F)(F)F
InChIInChI=1S/C15H22F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-12,20H,3-7H2,1-2H3
InChIKeyUSCHLVMMWFWHFY-UHFFFAOYSA-N
MW358.33 g/mol
LogP1.62
Rot. Bonds6

About 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 123381420) has the molecular formula C15H22F4O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID123381420
Molecular FormulaC15H22F4O5
Molecular Weight358.33 g/mol
Exact Mass358.14
IUPAC Name7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)C(F)CC2(CO2)C1C1(C)OC1CCOCC(F)(F)F
InChIInChI=1S/C15H22F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-12,20H,3-7H2,1-2H3
InChIKeyUSCHLVMMWFWHFY-UHFFFAOYSA-N
XLogP1.62
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 123381420) is 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is COC1C(O)C(F)CC2(CO2)C1C1(C)OC1CCOCC(F)(F)F.
What is the InChIKey of 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is USCHLVMMWFWHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O5/c1-13(9(24-13)3-4-22-7-15(17,18)19)12-11(21-2)10(20)8(16)5-14(12)6-23-14/h8-12,20H,3-7H2,1-2H3.
What are the key properties of 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 358.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 123381420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).