4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione

C21H23NO6S — CID 90727922

IUPAC4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=C2CC2ON1
InChIInChI=1S/C21H23NO6S/c1-9-7-10(2)20(24)17(19(9)23)21(25)12-5-6-15(29(4,26)27)16(11(12)3)18-13-8-14(13)28-22-18/h5-6,9-10,14,17,22H,7-8H2,1-4H3
InChIKeyIGYYVGGSSPJYBD-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.03
Rot. Bonds4

About 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione

4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione (PubChem CID 90727922) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione
PubChem CID90727922
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione
SMILESCc1c(C(=O)C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=C2CC2ON1
InChIInChI=1S/C21H23NO6S/c1-9-7-10(2)20(24)17(19(9)23)21(25)12-5-6-15(29(4,26)27)16(11(12)3)18-13-8-14(13)28-22-18/h5-6,9-10,14,17,22H,7-8H2,1-4H3
InChIKeyIGYYVGGSSPJYBD-UHFFFAOYSA-N
XLogP2.03
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione (CID 90727922) is 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione is Cc1c(C(=O)C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=C2CC2ON1.
What is the InChIKey of 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is IGYYVGGSSPJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-9-7-10(2)20(24)17(19(9)23)21(25)12-5-6-15(29(4,26)27)16(11(12)3)18-13-8-14(13)28-22-18/h5-6,9-10,14,17,22H,7-8H2,1-4H3.
What are the key properties of 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione?
4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 417.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-4-en-4-yl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 90727922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).