1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone

C11H18O2 — CID 10702588

IUPAC1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CCC[C@H]2C[C@]1(C)O
InChIInChI=1S/C11H18O2/c1-7(12)10-9-5-3-4-8(9)6-11(10,2)13/h8-10,13H,3-6H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyJITZLTWGIFMVAJ-MMWGEVLESA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds1

About 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone

1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone (PubChem CID 10702588) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone
PubChem CID10702588
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CCC[C@H]2C[C@]1(C)O
InChIInChI=1S/C11H18O2/c1-7(12)10-9-5-3-4-8(9)6-11(10,2)13/h8-10,13H,3-6H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyJITZLTWGIFMVAJ-MMWGEVLESA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone (CID 10702588) is 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone is CC(=O)[C@@H]1[C@H]2CCC[C@H]2C[C@]1(C)O.
What is the InChIKey of 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone?
The InChIKey is JITZLTWGIFMVAJ-MMWGEVLESA-N. The full InChI is InChI=1S/C11H18O2/c1-7(12)10-9-5-3-4-8(9)6-11(10,2)13/h8-10,13H,3-6H2,1-2H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone?
1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3aS,6aS)-2-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanone is sourced from PubChem (CID 10702588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).