methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate

C9H12O3 — CID 11768947

IUPACmethyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(=O)[C@@H]1C2
InChIInChI=1S/C9H12O3/c1-12-8(11)9-4-2-3-7(10)6(9)5-9/h6H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyZTNJASZIEGECTH-IMTBSYHQSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds1

About methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 11768947) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID11768947
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(=O)[C@@H]1C2
InChIInChI=1S/C9H12O3/c1-12-8(11)9-4-2-3-7(10)6(9)5-9/h6H,2-5H2,1H3/t6-,9+/m0/s1
InChIKeyZTNJASZIEGECTH-IMTBSYHQSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 11768947) is methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12CCCC(=O)[C@@H]1C2.
What is the InChIKey of methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is ZTNJASZIEGECTH-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-8(11)9-4-2-3-7(10)6(9)5-9/h6H,2-5H2,1H3/t6-,9+/m0/s1.
What are the key properties of methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 11768947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).