1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone

C11H16O2 — CID 134861062

IUPAC1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone
SMILESCC(=O)C1=CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C11H16O2/c1-8(12)9-4-7-10(2)5-3-6-11(9,10)13/h4,13H,3,5-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyOQQLJNLPURRHLJ-QWRGUYRKSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds1

About 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone

1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone (PubChem CID 134861062) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone
PubChem CID134861062
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone
SMILESCC(=O)C1=CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C11H16O2/c1-8(12)9-4-7-10(2)5-3-6-11(9,10)13/h4,13H,3,5-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyOQQLJNLPURRHLJ-QWRGUYRKSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone?
The IUPAC name of 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone (CID 134861062) is 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone is CC(=O)C1=CC[C@]2(C)CCC[C@]12O.
What is the InChIKey of 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone?
The InChIKey is OQQLJNLPURRHLJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(12)9-4-7-10(2)5-3-6-11(9,10)13/h4,13H,3,5-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone?
1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-6a-hydroxy-3a-methyl-3,4,5,6-tetrahydropentalen-1-yl]ethanone is sourced from PubChem (CID 134861062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).