1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone

C9H12O2 — CID 131851894

IUPAC1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone
SMILESCC(=O)[C@]12C[C@@H]3C[C@H]1[C@H]2[C@H]3O
InChIInChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3/t5-,6-,7-,8-,9+/m0/s1
InChIKeyHFFAXARMOBXAHK-VCQFTWBDSA-N
MW152.19 g/mol
LogP0.59
Rot. Bonds1

About 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone

1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone (PubChem CID 131851894) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone
PubChem CID131851894
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone
SMILESCC(=O)[C@]12C[C@@H]3C[C@H]1[C@H]2[C@H]3O
InChIInChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3/t5-,6-,7-,8-,9+/m0/s1
InChIKeyHFFAXARMOBXAHK-VCQFTWBDSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The IUPAC name of 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone (CID 131851894) is 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The canonical SMILES for 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone is CC(=O)[C@]12C[C@@H]3C[C@H]1[C@H]2[C@H]3O.
What is the InChIKey of 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone?
The InChIKey is HFFAXARMOBXAHK-VCQFTWBDSA-N. The full InChI is InChI=1S/C9H12O2/c1-4(10)9-3-5-2-6(9)7(9)8(5)11/h5-8,11H,2-3H2,1H3/t5-,6-,7-,8-,9+/m0/s1.
What are the key properties of 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone?
1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone has a molecular weight of 152.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4S,6S)-3-hydroxy-1-tricyclo[2.2.1.02,6]heptanyl]ethanone is sourced from PubChem (CID 131851894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).