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

C16H23F3O4 — CID 123308008

IUPAC5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3
InChIKeyVZKMCVJNSWMAEG-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.60
Rot. Bonds4

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

5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 123308008) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID123308008
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3
InChIKeyVZKMCVJNSWMAEG-UHFFFAOYSA-N
XLogP2.60
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Fumagillol
CID 222778
(3S,4R,5R,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-4,6-diol
CID 51049447
4-(2-Methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl)-1-oxaspiro(2.5)octane-5,6-diol
CID 128394
(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 51049442
(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 133053849
5-Demethoxyfumagillol
CID 46192947
4-(1,5-Dimethyl-1,2-epoxy-4-hexenyl)-5-methoxy-1-oxaspiro(2.5)octan-6-ol
CID 219089
(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
CID 163063636
FR 65814
CID 13848821
(3R,4R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 12309928
(3R,4R,5S,6S)-4-[(2R,3S)-2-Methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
CID 13848819
(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88898732

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 123308008) is 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C(F)(F)F.
What is the InChIKey of 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is VZKMCVJNSWMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3.
What are the key properties of 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 336.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-methyl-3-(4,4,4-trifluoro-3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 123308008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).