methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate

C12H18O3 — CID 54724526

IUPACmethyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C12H18O3/c1-12(2)8-5-4-7(11(14)15-3)10(13)6-9(8)12/h8-9,13H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyHQEVYFZPIIIQDG-BDAKNGLRSA-N
MW210.27 g/mol
LogP2.43
Rot. Bonds1

About methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate

methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate (PubChem CID 54724526) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate
PubChem CID54724526
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C12H18O3/c1-12(2)8-5-4-7(11(14)15-3)10(13)6-9(8)12/h8-9,13H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyHQEVYFZPIIIQDG-BDAKNGLRSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-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,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate?
The IUPAC name of methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate (CID 54724526) is methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate?
The canonical SMILES for methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate is COC(=O)C1=C(O)C[C@H]2[C@@H](CC1)C2(C)C.
What is the InChIKey of methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate?
The InChIKey is HQEVYFZPIIIQDG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)8-5-4-7(11(14)15-3)10(13)6-9(8)12/h8-9,13H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate?
methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate is sourced from PubChem (CID 54724526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).