methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

C13H20O2 — CID 134942067

IUPACmethyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCC[C@@H]1C[C@@H]2CC(C(=O)OC)=CC2[C@H]1C
InChIInChI=1S/C13H20O2/c1-4-9-5-10-6-11(13(14)15-3)7-12(10)8(9)2/h7-10,12H,4-6H2,1-3H3/t8-,9+,10+,12?/m0/s1
InChIKeyBZOZLGNYXLZCBP-BCGUWXCSSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds2

About methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 134942067) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID134942067
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCC[C@@H]1C[C@@H]2CC(C(=O)OC)=CC2[C@H]1C
InChIInChI=1S/C13H20O2/c1-4-9-5-10-6-11(13(14)15-3)7-12(10)8(9)2/h7-10,12H,4-6H2,1-3H3/t8-,9+,10+,12?/m0/s1
InChIKeyBZOZLGNYXLZCBP-BCGUWXCSSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-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 (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 134942067) is methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is CC[C@@H]1C[C@@H]2CC(C(=O)OC)=CC2[C@H]1C.
What is the InChIKey of methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is BZOZLGNYXLZCBP-BCGUWXCSSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-9-5-10-6-11(13(14)15-3)7-12(10)8(9)2/h7-10,12H,4-6H2,1-3H3/t8-,9+,10+,12?/m0/s1.
What are the key properties of methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 134942067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).