methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate

C10H12O3 — CID 164683527

IUPACmethyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC=CC[C@H]1C(=O)C2
InChIInChI=1S/C10H12O3/c1-13-9(12)10-5-3-2-4-7(10)8(11)6-10/h2-3,7H,4-6H2,1H3/t7-,10-/m0/s1
InChIKeyPWHIKLWZOGWVBP-XVKPBYJWSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate

methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate (PubChem CID 164683527) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
PubChem CID164683527
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC=CC[C@H]1C(=O)C2
InChIInChI=1S/C10H12O3/c1-13-9(12)10-5-3-2-4-7(10)8(11)6-10/h2-3,7H,4-6H2,1H3/t7-,10-/m0/s1
InChIKeyPWHIKLWZOGWVBP-XVKPBYJWSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate (CID 164683527) is methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate is COC(=O)[C@]12CC=CC[C@H]1C(=O)C2.
What is the InChIKey of methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
The InChIKey is PWHIKLWZOGWVBP-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-9(12)10-5-3-2-4-7(10)8(11)6-10/h2-3,7H,4-6H2,1H3/t7-,10-/m0/s1.
What are the key properties of methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate?
methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-7-oxobicyclo[4.2.0]oct-3-ene-1-carboxylate is sourced from PubChem (CID 164683527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).