[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

C12H18O3 — CID 101254785

IUPAC[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C12H18O3/c1-8(13)15-12-7-6-11(14)9-4-2-3-5-10(9)12/h9-10,12H,2-7H2,1H3/t9-,10-,12-/m1/s1
InChIKeyCFXXKBANTXJILF-CKYFFXLPSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds1

About [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate

[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (PubChem CID 101254785) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
PubChem CID101254785
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C12H18O3/c1-8(13)15-12-7-6-11(14)9-4-2-3-5-10(9)12/h9-10,12H,2-7H2,1H3/t9-,10-,12-/m1/s1
InChIKeyCFXXKBANTXJILF-CKYFFXLPSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 101163934
[(4R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl] acetate
CID 11879366
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
CID 174596097
methyl (4aR,5R,6R,10aR)-5-methyl-10-oxo-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulene-6-carboxylate
CID 22298152
[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
CID 101367426

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate (CID 101254785) is [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1CCC(=O)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is CFXXKBANTXJILF-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)15-12-7-6-11(14)9-4-2-3-5-10(9)12/h9-10,12H,2-7H2,1H3/t9-,10-,12-/m1/s1.
What are the key properties of [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate?
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 101254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).