[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate

C12H18O2 — CID 14949456

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C[C@H]2CCCC[C@@H]2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyFWPJNCADPRUKDT-GHMZBOCLSA-N
MW194.27 g/mol
LogP3.03
Rot. Bonds1

About [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate (PubChem CID 14949456) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
PubChem CID14949456
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C[C@H]2CCCC[C@@H]2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyFWPJNCADPRUKDT-GHMZBOCLSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate (CID 14949456) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate is CC(=O)OC1=C[C@H]2CCCC[C@@H]2CC1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The InChIKey is FWPJNCADPRUKDT-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate has a molecular weight of 194.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 14949456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).