ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate

C15H20O5 — CID 71613625

IUPACethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,12-13H,4,7-8H2,1-3H3/t10-,12?,13-/m1/s1
InChIKeyBULMVQHVBJJLPU-SJMSNRFBSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds3

About ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate

ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate (PubChem CID 71613625) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate
PubChem CID71613625
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,12-13H,4,7-8H2,1-3H3/t10-,12?,13-/m1/s1
InChIKeyBULMVQHVBJJLPU-SJMSNRFBSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
CID 178172467
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
CID 170096989
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
CID 11356042
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
CID 10986688

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate (CID 71613625) is ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CCC(C)(C)[C@@H]1[C@H]1C=CC(=O)O1.
What is the InChIKey of ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate?
The InChIKey is BULMVQHVBJJLPU-SJMSNRFBSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-14(18)12-9(16)7-8-15(2,3)13(12)10-5-6-11(17)20-10/h5-6,10,12-13H,4,7-8H2,1-3H3/t10-,12?,13-/m1/s1.
What are the key properties of ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate?
ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3-dimethyl-6-oxo-2-[(2R)-5-oxo-2H-furan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71613625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).