2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione

C21H23NO6S — CID 18758555

IUPAC2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=NOC2CC12
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/h5-6,9-10,13-14,25H,7-8H2,1-4H3
InChIKeyKPCDMKHKBYRUED-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.60
Rot. Bonds3

About 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione

2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione (PubChem CID 18758555) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione
PubChem CID18758555
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=NOC2CC12
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/h5-6,9-10,13-14,25H,7-8H2,1-4H3
InChIKeyKPCDMKHKBYRUED-UHFFFAOYSA-N
XLogP2.60
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione (CID 18758555) is 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)C(C)CC(C)C2=O)ccc(S(C)(=O)=O)c1C1=NOC2CC12.
What is the InChIKey of 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione?
The InChIKey is KPCDMKHKBYRUED-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/h5-6,9-10,13-14,25H,7-8H2,1-4H3.
What are the key properties of 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione has a molecular weight of 417.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methyl-4-methylsulfonyl-3-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]methylidene]-4,6-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 18758555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).