3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C17H21NO4 — CID 66793910

IUPAC3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cc(C)ccc1C)=C2O
InChIInChI=1S/C17H21NO4/c1-11-4-5-12(2)13(10-11)14-15(19)17(22-16(14)20)6-8-18(21-3)9-7-17/h4-5,10,19H,6-9H2,1-3H3
InChIKeyHVYFXZWKWJGHGN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.53
Rot. Bonds2

About 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66793910) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66793910
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cc(C)ccc1C)=C2O
InChIInChI=1S/C17H21NO4/c1-11-4-5-12(2)13(10-11)14-15(19)17(22-16(14)20)6-8-18(21-3)9-7-17/h4-5,10,19H,6-9H2,1-3H3
InChIKeyHVYFXZWKWJGHGN-UHFFFAOYSA-N
XLogP2.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66793910) is 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1cc(C)ccc1C)=C2O.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is HVYFXZWKWJGHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-4-5-12(2)13(10-11)14-15(19)17(22-16(14)20)6-8-18(21-3)9-7-17/h4-5,10,19H,6-9H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66793910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).