6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C21H25FO4 — CID 166629123

IUPAC6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(OC)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H25FO4/c1-12(15-3-4-19(23-2)18(22)10-15)20-11-24-21(26-25-20)16-6-13-5-14(8-16)9-17(21)7-13/h3-4,10,13-14,16-17,20H,1,5-9,11H2,2H3
InChIKeyBRPFAQOVRLZDFB-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.35
Rot. Bonds3

About 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 166629123) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID166629123
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(OC)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H25FO4/c1-12(15-3-4-19(23-2)18(22)10-15)20-11-24-21(26-25-20)16-6-13-5-14(8-16)9-17(21)7-13/h3-4,10,13-14,16-17,20H,1,5-9,11H2,2H3
InChIKeyBRPFAQOVRLZDFB-UHFFFAOYSA-N
XLogP4.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 166629123) is 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(OC)c(F)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is BRPFAQOVRLZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-12(15-3-4-19(23-2)18(22)10-15)20-11-24-21(26-25-20)16-6-13-5-14(8-16)9-17(21)7-13/h3-4,10,13-14,16-17,20H,1,5-9,11H2,2H3.
What are the key properties of 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 360.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 166629123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).