1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone

C11H18O — CID 177221987

IUPAC1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O/c1-8(12)10-7-6-9-4-2-3-5-11(9)10/h9-11H,2-7H2,1H3/t9-,10-,11-/m1/s1
InChIKeyLACKJUHZEAUMGW-GMTAPVOTSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds1

About 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone

1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone (PubChem CID 177221987) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
PubChem CID177221987
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O/c1-8(12)10-7-6-9-4-2-3-5-11(9)10/h9-11H,2-7H2,1H3/t9-,10-,11-/m1/s1
InChIKeyLACKJUHZEAUMGW-GMTAPVOTSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone (CID 177221987) is 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone is CC(=O)[C@H]1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone?
The InChIKey is LACKJUHZEAUMGW-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H18O/c1-8(12)10-7-6-9-4-2-3-5-11(9)10/h9-11H,2-7H2,1H3/t9-,10-,11-/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone?
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone has a molecular weight of 166.26 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 177221987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).