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

C11H14O3 — CID 134916376

IUPACethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-4-3-8-7(9)5-6-10(8)12/h4,7-8H,2-3,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyGBVIMEBTWGDTAL-YUMQZZPRSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds2

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

ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate (PubChem CID 134916376) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate
PubChem CID134916376
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-4-3-8-7(9)5-6-10(8)12/h4,7-8H,2-3,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyGBVIMEBTWGDTAL-YUMQZZPRSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate (CID 134916376) is ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate is CCOC(=O)C1=CC[C@@H]2C(=O)CC[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The InChIKey is GBVIMEBTWGDTAL-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)9-4-3-8-7(9)5-6-10(8)12/h4,7-8H,2-3,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carboxylate is sourced from PubChem (CID 134916376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).