methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C12H18O3 — CID 146185878

IUPACmethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyJMNCSNNRXWPBAF-PELKAZGASA-N
MW210.27 g/mol
LogP2.13
Rot. Bonds2

About methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 146185878) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID146185878
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyJMNCSNNRXWPBAF-PELKAZGASA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 146185878) is methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is COC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C.
What is the InChIKey of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is JMNCSNNRXWPBAF-PELKAZGASA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1.
What are the key properties of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 146185878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).