[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C22H27BrO4 — CID 22889345

IUPAC[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(Br)c1
InChIInChI=1S/C22H27BrO4/c1-13-11-14(2)16(15(23)12-13)17-18(26-20(25)21(3,4)5)22(27-19(17)24)9-7-6-8-10-22/h11-12H,6-10H2,1-5H3
InChIKeyUROFDDSYOBGIPN-UHFFFAOYSA-N
MW435.36 g/mol
LogP5.63
Rot. Bonds2

About [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 22889345) has the molecular formula C22H27BrO4 and a molecular weight of 435.36 g/mol. Its IUPAC name is [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID22889345
Molecular FormulaC22H27BrO4
Molecular Weight435.36 g/mol
Exact Mass434.11
IUPAC Name[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(Br)c1
InChIInChI=1S/C22H27BrO4/c1-13-11-14(2)16(15(23)12-13)17-18(26-20(25)21(3,4)5)22(27-19(17)24)9-7-6-8-10-22/h11-12H,6-10H2,1-5H3
InChIKeyUROFDDSYOBGIPN-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 22889345) is [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCCC3)OC2=O)c(Br)c1.
What is the InChIKey of [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is UROFDDSYOBGIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO4/c1-13-11-14(2)16(15(23)12-13)17-18(26-20(25)21(3,4)5)22(27-19(17)24)9-7-6-8-10-22/h11-12H,6-10H2,1-5H3.
What are the key properties of [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 435.36 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-4,6-dimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22889345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).