3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one

C17H21FO3 — CID 90097218

IUPAC3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one
SMILESCC1(C)OCC2(CCC(Cc3ccc(F)cc3)C2=O)CO1
InChIInChI=1S/C17H21FO3/c1-16(2)20-10-17(11-21-16)8-7-13(15(17)19)9-12-3-5-14(18)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyJQHYOQGPGGCYMT-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.12
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one

3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one (PubChem CID 90097218) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one
PubChem CID90097218
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one
SMILESCC1(C)OCC2(CCC(Cc3ccc(F)cc3)C2=O)CO1
InChIInChI=1S/C17H21FO3/c1-16(2)20-10-17(11-21-16)8-7-13(15(17)19)9-12-3-5-14(18)6-4-12/h3-6,13H,7-11H2,1-2H3
InChIKeyJQHYOQGPGGCYMT-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one (CID 90097218) is 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one is CC1(C)OCC2(CCC(Cc3ccc(F)cc3)C2=O)CO1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one?
The InChIKey is JQHYOQGPGGCYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-16(2)20-10-17(11-21-16)8-7-13(15(17)19)9-12-3-5-14(18)6-4-12/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one?
3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one has a molecular weight of 292.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8,8-dimethyl-7,9-dioxaspiro[4.5]decan-4-one is sourced from PubChem (CID 90097218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).