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

C20H24O5 — CID 802163

IUPACethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-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(C)cc1
InChIInChI=1S/C20H24O5/c1-6-19(14(21)13-10-8-12(3)9-11-13)15-18(4,5)25-17(23)20(15,19)16(22)24-7-2/h8-11,15H,6-7H2,1-5H3/t15-,19-,20-/m1/s1
InChIKeyPWCDZPYPVWZCLP-CDHQVMDDSA-N
MW344.41 g/mol
LogP3.09
Rot. Bonds5

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

ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 802163) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID802163
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nameethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-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(C)cc1
InChIInChI=1S/C20H24O5/c1-6-19(14(21)13-10-8-12(3)9-11-13)15-18(4,5)25-17(23)20(15,19)16(22)24-7-2/h8-11,15H,6-7H2,1-5H3/t15-,19-,20-/m1/s1
InChIKeyPWCDZPYPVWZCLP-CDHQVMDDSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,5S,6R)-6-ethyl-6-(4-fluorobenzoyl)-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 7102147
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
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
[(2R,3S)-2-ethyl-3-(4-methylbenzoyl)oxy-5-oxooxolan-2-yl]methyl 4-methylbenzoate
CID 169212973

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 802163) is ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-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(C)cc1.
What is the InChIKey of ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is PWCDZPYPVWZCLP-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-19(14(21)13-10-8-12(3)9-11-13)15-18(4,5)25-17(23)20(15,19)16(22)24-7-2/h8-11,15H,6-7H2,1-5H3/t15-,19-,20-/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 802163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).