ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C19H21FO5 — CID 7102147

IUPACethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C(=O)OC(C)(C)[C@H]1[C@@]2(CC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyWCXLOMUOEZKKOY-KYNGSXCRSA-N
MW348.37 g/mol
LogP2.92
Rot. Bonds5

About ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 7102147) has the molecular formula C19H21FO5 and a molecular weight of 348.37 g/mol. Its IUPAC name is ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID7102147
Molecular FormulaC19H21FO5
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Nameethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12C(=O)OC(C)(C)[C@H]1[C@@]2(CC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyWCXLOMUOEZKKOY-KYNGSXCRSA-N
XLogP2.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-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 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 2916030
methyl (1S,5R,6R)-6-(4-bromobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 98136866
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
(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
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
diethyl 3-[(4-fluorophenyl)methylsulfanyl]-4,5-dioxooxolane-2,2-dicarboxylate
CID 11668113
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 7102147) is ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@]12C(=O)OC(C)(C)[C@H]1[C@@]2(CC)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is WCXLOMUOEZKKOY-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H21FO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3/t14-,18+,19-/m0/s1.
What are the key properties of ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 7102147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).