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

C12H16O3 — CID 134993964

IUPACmethyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(C)=O
InChIInChI=1S/C12H16O3/c1-7(13)11-9-5-3-4-8(9)6-10(11)12(14)15-2/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyCJFZBRUWLNAHJG-KKZNHRDASA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds2

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

methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 134993964) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID134993964
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(C)=O
InChIInChI=1S/C12H16O3/c1-7(13)11-9-5-3-4-8(9)6-10(11)12(14)15-2/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyCJFZBRUWLNAHJG-KKZNHRDASA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3aS,6aR)-1-acetyl-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 (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 134993964) is methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is COC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(C)=O.
What is the InChIKey of methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is CJFZBRUWLNAHJG-KKZNHRDASA-N. The full InChI is InChI=1S/C12H16O3/c1-7(13)11-9-5-3-4-8(9)6-10(11)12(14)15-2/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 134993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).