ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C19H22O5 — CID 2916030

IUPACethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)OC(C)(C)C1C2(CC)C(=O)c1ccccc1
InChIInChI=1S/C19H22O5/c1-5-18(13(20)12-10-8-7-9-11-12)14-17(3,4)24-16(22)19(14,18)15(21)23-6-2/h7-11,14H,5-6H2,1-4H3
InChIKeySQNDFISJBNVFTJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.78
Rot. Bonds5

About ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 2916030) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID2916030
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Nameethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12C(=O)OC(C)(C)C1C2(CC)C(=O)c1ccccc1
InChIInChI=1S/C19H22O5/c1-5-18(13(20)12-10-8-7-9-11-12)14-17(3,4)24-16(22)19(14,18)15(21)23-6-2/h7-11,14H,5-6H2,1-4H3
InChIKeySQNDFISJBNVFTJ-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 802163
ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 7102147
methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 98136866
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 2-benzoyl-1,3-benzodiselenole-2-carboxylate
CID 11154468
ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 6546527
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 2916030) is ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12C(=O)OC(C)(C)C1C2(CC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is SQNDFISJBNVFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-5-18(13(20)12-10-8-7-9-11-12)14-17(3,4)24-16(22)19(14,18)15(21)23-6-2/h7-11,14H,5-6H2,1-4H3.
What are the key properties of ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 2916030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).