methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate

C16H16O3 — CID 11368873

IUPACmethyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate
SMILESCOC(=O)C(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O3/c1-19-16(18)15(17)14-12-8-7-11(9-12)13(14)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyFPLHNNCFDNKLBB-REWJHTLYSA-N
MW256.30 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate

methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate (PubChem CID 11368873) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate
PubChem CID11368873
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namemethyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate
SMILESCOC(=O)C(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O3/c1-19-16(18)15(17)14-12-8-7-11(9-12)13(14)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyFPLHNNCFDNKLBB-REWJHTLYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate with MolForge

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Related Compounds

Ethyl alpha-oxobenzenebutanoate
CID 562087
3-Phenyl-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332279
Methyl 2-oxo-3-phenylpropanoate
CID 562359
3-Phenylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 233466
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
methyl 1-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 14381314
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
2-(2-Oxo-2-phenylethyl) 3-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 3367701
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Fusarilin C
CID 168294970

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate?
The IUPAC name of methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate (CID 11368873) is methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate is COC(=O)C(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate?
The InChIKey is FPLHNNCFDNKLBB-REWJHTLYSA-N. The full InChI is InChI=1S/C16H16O3/c1-19-16(18)15(17)14-12-8-7-11(9-12)13(14)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate?
methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate has a molecular weight of 256.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate is sourced from PubChem (CID 11368873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).