1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone

C17H21FO3 — CID 79908392

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOCC3)C2)ccc1F
InChIInChI=1S/C17H21FO3/c1-12-10-13(2-3-15(12)18)16(19)14-4-7-21-17(11-14)5-8-20-9-6-17/h2-3,10,14H,4-9,11H2,1H3
InChIKeyWJPXPHYTIMZNHV-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.29
Rot. Bonds2

About 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone

1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone (PubChem CID 79908392) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
PubChem CID79908392
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOCC3)C2)ccc1F
InChIInChI=1S/C17H21FO3/c1-12-10-13(2-3-15(12)18)16(19)14-4-7-21-17(11-14)5-8-20-9-6-17/h2-3,10,14H,4-9,11H2,1H3
InChIKeyWJPXPHYTIMZNHV-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788

Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone (CID 79908392) is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)C2CCOC3(CCOCC3)C2)ccc1F.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is WJPXPHYTIMZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-12-10-13(2-3-15(12)18)16(19)14-4-7-21-17(11-14)5-8-20-9-6-17/h2-3,10,14H,4-9,11H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone?
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 292.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 79908392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).