ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C9H10O3 — CID 10986608

IUPACethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H10O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h3-5,7-8H,2H2,1H3/t5-,7-,8+/m1/s1
InChIKeyTZVQBYHSMYCVGA-NJUXHZRNSA-N
MW166.18 g/mol
LogP0.55
Rot. Bonds2

About ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 10986608) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID10986608
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Nameethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21
InChIInChI=1S/C9H10O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h3-5,7-8H,2H2,1H3/t5-,7-,8+/m1/s1
InChIKeyTZVQBYHSMYCVGA-NJUXHZRNSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 10986608) is ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C=CC(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is TZVQBYHSMYCVGA-NJUXHZRNSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-9(11)8-5-3-4-6(10)7(5)8/h3-5,7-8H,2H2,1H3/t5-,7-,8+/m1/s1.
What are the key properties of ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S)-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 10986608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).