1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone

C11H16O — CID 129429042

IUPAC1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
SMILESCC(=O)[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3
InChIInChI=1S/C11H16O/c1-6(12)11-9-3-7-2-8(5-9)10(11)4-7/h7-11H,2-5H2,1H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyMUARYPDSOOLBNJ-KJPMQGKISA-N
MW164.25 g/mol
LogP2.26
Rot. Bonds1

About 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone

1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone (PubChem CID 129429042) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
PubChem CID129429042
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
SMILESCC(=O)[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3
InChIInChI=1S/C11H16O/c1-6(12)11-9-3-7-2-8(5-9)10(11)4-7/h7-11H,2-5H2,1H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyMUARYPDSOOLBNJ-KJPMQGKISA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone?
The IUPAC name of 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone (CID 129429042) is 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone?
The canonical SMILES for 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone is CC(=O)[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3.
What is the InChIKey of 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone?
The InChIKey is MUARYPDSOOLBNJ-KJPMQGKISA-N. The full InChI is InChI=1S/C11H16O/c1-6(12)11-9-3-7-2-8(5-9)10(11)4-7/h7-11H,2-5H2,1H3/t7-,8+,9+,10-,11+/m1/s1.
What are the key properties of 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone?
1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone has a molecular weight of 164.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone is sourced from PubChem (CID 129429042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).