(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

C17H21BrO3 — CID 114329724

IUPAC(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOC3)C2)cc(C)c1Br
InChIInChI=1S/C17H21BrO3/c1-11-7-14(8-12(2)15(11)18)16(19)13-3-5-21-17(9-13)4-6-20-10-17/h7-8,13H,3-6,9-10H2,1-2H3
InChIKeyHIQMLTHGIHFSMD-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.83
Rot. Bonds2

About (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (PubChem CID 114329724) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
PubChem CID114329724
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESCc1cc(C(=O)C2CCOC3(CCOC3)C2)cc(C)c1Br
InChIInChI=1S/C17H21BrO3/c1-11-7-14(8-12(2)15(11)18)16(19)13-3-5-21-17(9-13)4-6-20-10-17/h7-8,13H,3-6,9-10H2,1-2H3
InChIKeyHIQMLTHGIHFSMD-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
2,6-dioxaspiro[4.5]decan-9-yl-(6-methyl-3-pyridinyl)methanone
CID 105119165
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909445
2,6-dioxaspiro[4.5]decan-9-yl-(2-methylfuran-3-yl)methanone
CID 104789251
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
(5-methylfuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787732
[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 116577663
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (CID 114329724) is (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is Cc1cc(C(=O)C2CCOC3(CCOC3)C2)cc(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is HIQMLTHGIHFSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-11-7-14(8-12(2)15(11)18)16(19)13-3-5-21-17(9-13)4-6-20-10-17/h7-8,13H,3-6,9-10H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 353.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 114329724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).