methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C15H20O4S — CID 162415829

IUPACmethyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1SC1CCCCC1)OC2=O
InChIInChI=1S/C15H20O4S/c1-18-13(16)15-8-7-10(19-14(15)17)9-12(15)20-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3
InChIKeyJVQQPVQNVIRFNF-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.47
Rot. Bonds3

About methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 162415829) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID162415829
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1SC1CCCCC1)OC2=O
InChIInChI=1S/C15H20O4S/c1-18-13(16)15-8-7-10(19-14(15)17)9-12(15)20-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3
InChIKeyJVQQPVQNVIRFNF-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 162415829) is methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)C12C=CC(CC1SC1CCCCC1)OC2=O.
What is the InChIKey of methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is JVQQPVQNVIRFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-18-13(16)15-8-7-10(19-14(15)17)9-12(15)20-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyclohexylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 162415829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).