ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate

C12H16O3 — CID 95565115

IUPACethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate
SMILESCCOC(=O)C1=C2[C@@H](CC[C@@H]2C)CC1=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-9(13)6-8-5-4-7(2)10(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyLNKLGYIKHSJREC-YUMQZZPRSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds2

About ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate

ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate (PubChem CID 95565115) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate
PubChem CID95565115
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate
SMILESCCOC(=O)C1=C2[C@@H](CC[C@@H]2C)CC1=O
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11-9(13)6-8-5-4-7(2)10(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyLNKLGYIKHSJREC-YUMQZZPRSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-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 ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate?
The IUPAC name of ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate (CID 95565115) is ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate is CCOC(=O)C1=C2[C@@H](CC[C@@H]2C)CC1=O.
What is the InChIKey of ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate?
The InChIKey is LNKLGYIKHSJREC-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)11-9(13)6-8-5-4-7(2)10(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate?
ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6S)-6-methyl-2-oxo-3a,4,5,6-tetrahydro-3H-pentalene-1-carboxylate is sourced from PubChem (CID 95565115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).