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

C15H23F3O5 — CID 123776100

IUPAC5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)CCC2(CO2)C1C1(C)OC1CCOCC(F)(F)F
InChIInChI=1S/C15H23F3O5/c1-13(10(23-13)4-6-21-8-15(16,17)18)12-11(20-2)9(19)3-5-14(12)7-22-14/h9-12,19H,3-8H2,1-2H3
InChIKeyOSDBOHBQJBCQHH-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.67
Rot. Bonds6

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

5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 123776100) has the molecular formula C15H23F3O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 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 Name5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID123776100
Molecular FormulaC15H23F3O5
Molecular Weight340.34 g/mol
Exact Mass340.15
IUPAC Name5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCOC1C(O)CCC2(CO2)C1C1(C)OC1CCOCC(F)(F)F
InChIInChI=1S/C15H23F3O5/c1-13(10(23-13)4-6-21-8-15(16,17)18)12-11(20-2)9(19)3-5-14(12)7-22-14/h9-12,19H,3-8H2,1-2H3
InChIKeyOSDBOHBQJBCQHH-UHFFFAOYSA-N
XLogP1.67
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.67
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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Launch Full Analysis

Related Compounds

8-Octoxy-2-oxaspiro[2.5]octane-4,5,6,7-tetrol
CID 495960
(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88931065
(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88931385
(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 88931545
(3R,4S,5S,6R)-4-[(3R)-3-[2-[(Z)-2-fluoro-2-iodoethenoxy]ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
CID 117862092
(3R,4S,5S,6S,7S)-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 117864584
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
5-Methoxy-7-methyl-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 123453411
(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
CID 123726562
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 126591516
(3R,4S,5S,6S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 126591528
(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
CID 126591581

Frequently Asked Questions

What is the IUPAC name of 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 5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 123776100) is 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 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 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)CCC2(CO2)C1C1(C)OC1CCOCC(F)(F)F.
What is the InChIKey of 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 OSDBOHBQJBCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O5/c1-13(10(23-13)4-6-21-8-15(16,17)18)12-11(20-2)9(19)3-5-14(12)7-22-14/h9-12,19H,3-8H2,1-2H3.
What are the key properties of 5-methoxy-4-[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
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 340.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123776100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).