cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C16H22O4 — CID 100975794

IUPACcyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(C(=O)OC3CCCCC3)C=C[C@@H]1O2
InChIInChI=1S/C16H22O4/c1-10-13-8-9-16(20-13,11(2)14(10)17)15(18)19-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13-,16+/m0/s1
InChIKeyWUMLBBMBYJHVDP-XALPAYFRSA-N
MW278.35 g/mol
LogP2.41
Rot. Bonds2

About cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 100975794) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID100975794
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namecyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(C(=O)OC3CCCCC3)C=C[C@@H]1O2
InChIInChI=1S/C16H22O4/c1-10-13-8-9-16(20-13,11(2)14(10)17)15(18)19-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13-,16+/m0/s1
InChIKeyWUMLBBMBYJHVDP-XALPAYFRSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
CID 100875365
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
cycloheptadecyl acetate
CID 57215828
cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 158992825
cyclohexyl 2-hydroxy-1-methyl-4-propan-2-ylidenecyclohexa-2,5-diene-1-carboxylate
CID 170308024
cyclopentyl 1-formyloxycyclobutane-1-carboxylate
CID 90746648
dicyclononyl carbonate
CID 139618210
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
cyclohexyl acetate;dihydrochloride
CID 140971070
azane;cyclohexyl acetate
CID 174554221

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 100975794) is cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is C[C@@H]1C(=O)[C@H](C)[C@@]2(C(=O)OC3CCCCC3)C=C[C@@H]1O2.
What is the InChIKey of cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is WUMLBBMBYJHVDP-XALPAYFRSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-13-8-9-16(20-13,11(2)14(10)17)15(18)19-12-6-4-3-5-7-12/h8-13H,3-7H2,1-2H3/t10-,11-,13-,16+/m0/s1.
What are the key properties of cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 100975794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).