2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

C16H19BrO3 — CID 79913015

IUPAC2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19BrO3/c17-14-3-1-2-12(8-14)9-15(18)13-4-6-20-16(10-13)5-7-19-11-16/h1-3,8,13H,4-7,9-11H2
InChIKeyUNNOGOXMNMZOIQ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79913015) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
PubChem CID79913015
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19BrO3/c17-14-3-1-2-12(8-14)9-15(18)13-4-6-20-16(10-13)5-7-19-11-16/h1-3,8,13H,4-7,9-11H2
InChIKeyUNNOGOXMNMZOIQ-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908876
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
2-(3,5-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908661
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanone
CID 79921687
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
2-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908885
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-(3,4-difluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 115783947
2,3-dihydro-1H-inden-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 79909187
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (CID 79913015) is 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is O=C(Cc1cccc(Br)c1)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is UNNOGOXMNMZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-14-3-1-2-12(8-14)9-15(18)13-4-6-20-16(10-13)5-7-19-11-16/h1-3,8,13H,4-7,9-11H2.
What are the key properties of 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 339.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79913015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).