methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

C15H16O4 — CID 4919198

IUPACmethyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(CC1c1ccccc1)OC2=O
InChIInChI=1S/C15H16O4/c1-18-13(16)15-8-7-11(19-14(15)17)9-12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyHSKBLSWFXGMQQW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.04
Rot. Bonds2

About methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 4919198) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID4919198
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(CC1c1ccccc1)OC2=O
InChIInChI=1S/C15H16O4/c1-18-13(16)15-8-7-11(19-14(15)17)9-12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyHSKBLSWFXGMQQW-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 135068541
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CID 102165666
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CID 102506169
methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 134962694
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 4919198) is methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is COC(=O)C12CCC(CC1c1ccccc1)OC2=O.
What is the InChIKey of methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is HSKBLSWFXGMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-13(16)15-8-7-11(19-14(15)17)9-12(15)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 4919198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).