3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C16H17BrO3 — CID 59159669

IUPAC3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C2=C(O)C3(CCCCC3)OC2=O)ccc1Br
InChIInChI=1S/C16H17BrO3/c1-10-9-11(5-6-12(10)17)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyPAMXZTGUFNKWLP-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.29
Rot. Bonds1

About 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 59159669) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID59159669
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C2=C(O)C3(CCCCC3)OC2=O)ccc1Br
InChIInChI=1S/C16H17BrO3/c1-10-9-11(5-6-12(10)17)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyPAMXZTGUFNKWLP-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 59159669) is 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(C2=C(O)C3(CCCCC3)OC2=O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is PAMXZTGUFNKWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-10-9-11(5-6-12(10)17)13-14(18)16(20-15(13)19)7-3-2-4-8-16/h5-6,9,18H,2-4,7-8H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 337.21 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).