3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one

C18H21BrO4 — CID 54703076

IUPAC3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)OC(=O)C(c1c(C)cc(Br)cc1C)=C2O
InChIInChI=1S/C18H21BrO4/c1-10-8-12(19)9-11(2)14(10)15-16(20)18(23-17(15)21)6-4-13(22-3)5-7-18/h8-9,13,20H,4-7H2,1-3H3
InChIKeyHXUZLHYXVHADIV-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.22
Rot. Bonds2

About 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one

3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54703076) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54703076
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)OC(=O)C(c1c(C)cc(Br)cc1C)=C2O
InChIInChI=1S/C18H21BrO4/c1-10-8-12(19)9-11(2)14(10)15-16(20)18(23-17(15)21)6-4-13(22-3)5-7-18/h8-9,13,20H,4-7H2,1-3H3
InChIKeyHXUZLHYXVHADIV-UHFFFAOYSA-N
XLogP4.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 54703076) is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)OC(=O)C(c1c(C)cc(Br)cc1C)=C2O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is HXUZLHYXVHADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4/c1-10-8-12(19)9-11(2)14(10)15-16(20)18(23-17(15)21)6-4-13(22-3)5-7-18/h8-9,13,20H,4-7H2,1-3H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 381.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).