1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone

C12H18O2 — CID 11159867

IUPAC1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
SMILESCC(=O)C1=CCC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H18O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h7,10,14H,2-6,8H2,1H3/t10-,12+/m0/s1
InChIKeyGTUMAHHCRZZNLK-CMPLNLGQSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds1

About 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone

1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone (PubChem CID 11159867) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
PubChem CID11159867
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
SMILESCC(=O)C1=CCC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H18O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h7,10,14H,2-6,8H2,1H3/t10-,12+/m0/s1
InChIKeyGTUMAHHCRZZNLK-CMPLNLGQSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone (CID 11159867) is 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone is CC(=O)C1=CCC[C@@H]2CCCC[C@]12O.
What is the InChIKey of 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone?
The InChIKey is GTUMAHHCRZZNLK-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)11-7-4-6-10-5-2-3-8-12(10,11)14/h7,10,14H,2-6,8H2,1H3/t10-,12+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone?
1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone is sourced from PubChem (CID 11159867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).