methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

C13H18O3 — CID 42611770

IUPACmethyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESC=C[C@H]1[C@@H]2CCC(C)(C)C(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-8-9-6-7-12(2,3)10(14)13(8,9)11(15)16-4/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,13-/m0/s1
InChIKeyUIJSVSYJWJVLPU-RVBZMBCESA-N
MW222.28 g/mol
LogP1.97
Rot. Bonds2

About methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 42611770) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID42611770
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESC=C[C@H]1[C@@H]2CCC(C)(C)C(=O)[C@]12C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-8-9-6-7-12(2,3)10(14)13(8,9)11(15)16-4/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,13-/m0/s1
InChIKeyUIJSVSYJWJVLPU-RVBZMBCESA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 42611770) is methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is C=C[C@H]1[C@@H]2CCC(C)(C)C(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is UIJSVSYJWJVLPU-RVBZMBCESA-N. The full InChI is InChI=1S/C13H18O3/c1-5-8-9-6-7-12(2,3)10(14)13(8,9)11(15)16-4/h5,8-9H,1,6-7H2,2-4H3/t8-,9-,13-/m0/s1.
What are the key properties of methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,7S)-7-ethenyl-3,3-dimethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 42611770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).