[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate

C10H12O3 — CID 14044850

IUPAC[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2C(=O)C=C[C@@H]21
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3/t7-,8-,10+/m0/s1
InChIKeyNTHGKKCXMZFSSM-OYNCUSHFSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate

[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate (PubChem CID 14044850) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
PubChem CID14044850
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2C(=O)C=C[C@@H]21
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3/t7-,8-,10+/m0/s1
InChIKeyNTHGKKCXMZFSSM-OYNCUSHFSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The IUPAC name of [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate (CID 14044850) is [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2C(=O)C=C[C@@H]21.
What is the InChIKey of [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The InChIKey is NTHGKKCXMZFSSM-OYNCUSHFSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3/t7-,8-,10+/m0/s1.
What are the key properties of [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate?
[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 14044850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).