methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

C16H16O4S — CID 15004181

IUPACmethyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(Sc1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C16H16O4S/c1-10-3-5-12(6-4-10)21-16-8-7-11(20-15(16)18)9-13(16)14(17)19-2/h3-8,11,13H,9H2,1-2H3/t11-,13-,16-/m0/s1
InChIKeyJAZUHIRYHIPIPV-RBOXIYTFSA-N
MW304.37 g/mol
LogP2.50
Rot. Bonds3

About methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (PubChem CID 15004181) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
PubChem CID15004181
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(Sc1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C16H16O4S/c1-10-3-5-12(6-4-10)21-16-8-7-11(20-15(16)18)9-13(16)14(17)19-2/h3-8,11,13H,9H2,1-2H3/t11-,13-,16-/m0/s1
InChIKeyJAZUHIRYHIPIPV-RBOXIYTFSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (CID 15004181) is methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(Sc1ccc(C)cc1)C(=O)O2.
What is the InChIKey of methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The InChIKey is JAZUHIRYHIPIPV-RBOXIYTFSA-N. The full InChI is InChI=1S/C16H16O4S/c1-10-3-5-12(6-4-10)21-16-8-7-11(20-15(16)18)9-13(16)14(17)19-2/h3-8,11,13H,9H2,1-2H3/t11-,13-,16-/m0/s1.
What are the key properties of methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is sourced from PubChem (CID 15004181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).