[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

C13H18O3 — CID 2752855

IUPAC[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyIZUFGEIDJGKEJU-STQMWFEESA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds1

About [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 2752855) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID2752855
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyIZUFGEIDJGKEJU-STQMWFEESA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (CID 2752855) is [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1CCCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is IZUFGEIDJGKEJU-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 2752855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).