[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate

C12H16O3 — CID 15895157

IUPAC[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2CCC(=O)C=C21
InChIInChI=1S/C12H16O3/c1-8(13)15-12-4-2-3-9-5-6-10(14)7-11(9)12/h7,9,12H,2-6H2,1H3/t9-,12-/m1/s1
InChIKeyNARMHXNNWUZAGS-BXKDBHETSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds1

About [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 15895157) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID15895157
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2CCC(=O)C=C21
InChIInChI=1S/C12H16O3/c1-8(13)15-12-4-2-3-9-5-6-10(14)7-11(9)12/h7,9,12H,2-6H2,1H3/t9-,12-/m1/s1
InChIKeyNARMHXNNWUZAGS-BXKDBHETSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate (CID 15895157) is [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1CCC[C@@H]2CCC(=O)C=C21.
What is the InChIKey of [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is NARMHXNNWUZAGS-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(13)15-12-4-2-3-9-5-6-10(14)7-11(9)12/h7,9,12H,2-6H2,1H3/t9-,12-/m1/s1.
What are the key properties of [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 15895157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).