methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate

C17H16O4 — CID 139232998

IUPACmethyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate
SMILESCOC(=O)C12C(=O)O[C@@]3(C)C=C(C)C1[C@@]23c1ccccc1
InChIInChI=1S/C17H16O4/c1-10-9-15(2)17(11-7-5-4-6-8-11)12(10)16(17,13(18)20-3)14(19)21-15/h4-9,12H,1-3H3/t12?,15-,16?,17+/m0/s1
InChIKeyWLSXDVFJXUDARQ-FPLFOGFYSA-N
MW284.31 g/mol
LogP1.99
Rot. Bonds2

About methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate

methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate (PubChem CID 139232998) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate
PubChem CID139232998
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate
SMILESCOC(=O)C12C(=O)O[C@@]3(C)C=C(C)C1[C@@]23c1ccccc1
InChIInChI=1S/C17H16O4/c1-10-9-15(2)17(11-7-5-4-6-8-11)12(10)16(17,13(18)20-3)14(19)21-15/h4-9,12H,1-3H3/t12?,15-,16?,17+/m0/s1
InChIKeyWLSXDVFJXUDARQ-FPLFOGFYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate (CID 139232998) is methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate is COC(=O)C12C(=O)O[C@@]3(C)C=C(C)C1[C@@]23c1ccccc1.
What is the InChIKey of methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate?
The InChIKey is WLSXDVFJXUDARQ-FPLFOGFYSA-N. The full InChI is InChI=1S/C17H16O4/c1-10-9-15(2)17(11-7-5-4-6-8-11)12(10)16(17,13(18)20-3)14(19)21-15/h4-9,12H,1-3H3/t12?,15-,16?,17+/m0/s1.
What are the key properties of methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate?
methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5,7-dimethyl-3-oxo-1-phenyl-4-oxatricyclo[3.3.0.02,8]oct-6-ene-2-carboxylate is sourced from PubChem (CID 139232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).