5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

C17H23F3O5 — CID 123432904

IUPAC5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCOC1CC2(CO2)C(C2(C)OC2CC=C(C)C(F)(F)F)C(OC)C1=O
InChIInChI=1S/C17H23F3O5/c1-9(17(18,19)20)5-6-11-15(2,25-11)14-13(23-4)12(21)10(22-3)7-16(14)8-24-16/h5,10-11,13-14H,6-8H2,1-4H3
InChIKeyCJBODPHERVSTGN-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.43
Rot. Bonds5

About 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 123432904) has the molecular formula C17H23F3O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID123432904
Molecular FormulaC17H23F3O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCOC1CC2(CO2)C(C2(C)OC2CC=C(C)C(F)(F)F)C(OC)C1=O
InChIInChI=1S/C17H23F3O5/c1-9(17(18,19)20)5-6-11-15(2,25-11)14-13(23-4)12(21)10(22-3)7-16(14)8-24-16/h5,10-11,13-14H,6-8H2,1-4H3
InChIKeyCJBODPHERVSTGN-UHFFFAOYSA-N
XLogP2.43
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 157190183
(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591465
(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 158517116
7-methoxy-4-methyl-8-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 123418814
(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 157205009
(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-7-fluoro-5-methoxy-1-oxaspiro[2.5]octan-6-one
CID 88930924
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 11652055
(3R)-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 54272200
(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2S,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 146824894
(3R,4S,5S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;bis(2-[(2R,3R)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetic acid)
CID 160814629
(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 123432904) is 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is COC1CC2(CO2)C(C2(C)OC2CC=C(C)C(F)(F)F)C(OC)C1=O.
What is the InChIKey of 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is CJBODPHERVSTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5/c1-9(17(18,19)20)5-6-11-15(2,25-11)14-13(23-4)12(21)10(22-3)7-16(14)8-24-16/h5,10-11,13-14H,6-8H2,1-4H3.
What are the key properties of 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 364.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 123432904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).