[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate

C12H14O3 — CID 58966384

IUPAC[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate
SMILESCC(=O)O[C@]12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C12H14O3/c1-9(13)15-12-6-3-2-4-10(12)8-11(14)5-7-12/h5,7-8H,2-4,6H2,1H3/t12-/m1/s1
InChIKeyPDEQNUULUNOKPT-GFCCVEGCSA-N
MW206.24 g/mol
LogP1.93
Rot. Bonds1

About [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate

[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate (PubChem CID 58966384) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate.

Molecular Properties

Compound Name[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate
PubChem CID58966384
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate
SMILESCC(=O)O[C@]12C=CC(=O)C=C1CCCC2
InChIInChI=1S/C12H14O3/c1-9(13)15-12-6-3-2-4-10(12)8-11(14)5-7-12/h5,7-8H,2-4,6H2,1H3/t12-/m1/s1
InChIKeyPDEQNUULUNOKPT-GFCCVEGCSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate?
The IUPAC name of [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate (CID 58966384) is [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate.
What is the SMILES notation for [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate?
The canonical SMILES for [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate is CC(=O)O[C@]12C=CC(=O)C=C1CCCC2.
What is the InChIKey of [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate?
The InChIKey is PDEQNUULUNOKPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)15-12-6-3-2-4-10(12)8-11(14)5-7-12/h5,7-8H,2-4,6H2,1H3/t12-/m1/s1.
What are the key properties of [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate?
[(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate has a molecular weight of 206.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-7-oxo-1,2,3,4-tetrahydronaphthalen-4a-yl] acetate is sourced from PubChem (CID 58966384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).