8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene

C20H25F3O3 — CID 166448223

IUPAC8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCC(C)C[C@@H](C1=CCC2(CC1)OCCO2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H25F3O3/c1-14(2)13-18(15-3-5-17(6-4-15)26-20(21,22)23)16-7-9-19(10-8-16)24-11-12-25-19/h3-7,14,18H,8-13H2,1-2H3/t18-/m1/s1
InChIKeyJSWVTMJTGXZUEJ-GOSISDBHSA-N
MW370.41 g/mol
LogP5.57
Rot. Bonds5

About 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene

8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 166448223) has the molecular formula C20H25F3O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID166448223
Molecular FormulaC20H25F3O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCC(C)C[C@@H](C1=CCC2(CC1)OCCO2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H25F3O3/c1-14(2)13-18(15-3-5-17(6-4-15)26-20(21,22)23)16-7-9-19(10-8-16)24-11-12-25-19/h3-7,14,18H,8-13H2,1-2H3/t18-/m1/s1
InChIKeyJSWVTMJTGXZUEJ-GOSISDBHSA-N
XLogP5.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene (CID 166448223) is 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene is CC(C)C[C@@H](C1=CCC2(CC1)OCCO2)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is JSWVTMJTGXZUEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25F3O3/c1-14(2)13-18(15-3-5-17(6-4-15)26-20(21,22)23)16-7-9-19(10-8-16)24-11-12-25-19/h3-7,14,18H,8-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene?
8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 370.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 166448223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).