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

C17H20BrNO4 — CID 66797651

IUPAC3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)ccc(Br)c1C)=C2O
InChIInChI=1S/C17H20BrNO4/c1-10-4-5-12(18)11(2)13(10)14-15(20)17(23-16(14)21)6-8-19(22-3)9-7-17/h4-5,20H,6-9H2,1-3H3
InChIKeyJFPAKAGEMGRYHL-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.29
Rot. Bonds2

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

3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66797651) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66797651
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)ccc(Br)c1C)=C2O
InChIInChI=1S/C17H20BrNO4/c1-10-4-5-12(18)11(2)13(10)14-15(20)17(23-16(14)21)6-8-19(22-3)9-7-17/h4-5,20H,6-9H2,1-3H3
InChIKeyJFPAKAGEMGRYHL-UHFFFAOYSA-N
XLogP3.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66797651) is 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1c(C)ccc(Br)c1C)=C2O.
What is the InChIKey of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JFPAKAGEMGRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-10-4-5-12(18)11(2)13(10)14-15(20)17(23-16(14)21)6-8-19(22-3)9-7-17/h4-5,20H,6-9H2,1-3H3.
What are the key properties of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 382.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66797651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).