ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate

C14H20O3 — CID 10911548

IUPACethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C14H20O3/c1-3-9-7-11-10(5-6-13(11)15)12(8-9)14(16)17-4-2/h8-11H,3-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyBOASRUCRIQNJSE-VWYCJHECSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds3

About ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate

ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 10911548) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
PubChem CID10911548
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C14H20O3/c1-3-9-7-11-10(5-6-13(11)15)12(8-9)14(16)17-4-2/h8-11H,3-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyBOASRUCRIQNJSE-VWYCJHECSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The IUPAC name of ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate (CID 10911548) is ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate is CCOC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12.
What is the InChIKey of ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
The InChIKey is BOASRUCRIQNJSE-VWYCJHECSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-9-7-11-10(5-6-13(11)15)12(8-9)14(16)17-4-2/h8-11H,3-7H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate?
ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 10911548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).