1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone

C10H12O2 — CID 10678582

IUPAC1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C10H12O2/c1-5(11)8-4-6-2-3-7(8)10-9(6)12-10/h2-3,6-10H,4H2,1H3/t6-,7+,8-,9-,10+/m1/s1
InChIKeyGDJMABFSLCOMAE-ZOZBQHSOSA-N
MW164.20 g/mol
LogP1.16
Rot. Bonds1

About 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone

1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone (PubChem CID 10678582) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone
PubChem CID10678582
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C10H12O2/c1-5(11)8-4-6-2-3-7(8)10-9(6)12-10/h2-3,6-10H,4H2,1H3/t6-,7+,8-,9-,10+/m1/s1
InChIKeyGDJMABFSLCOMAE-ZOZBQHSOSA-N
XLogP1.16
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone (CID 10678582) is 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone is CC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone?
The InChIKey is GDJMABFSLCOMAE-ZOZBQHSOSA-N. The full InChI is InChI=1S/C10H12O2/c1-5(11)8-4-6-2-3-7(8)10-9(6)12-10/h2-3,6-10H,4H2,1H3/t6-,7+,8-,9-,10+/m1/s1.
What are the key properties of 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone?
1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone has a molecular weight of 164.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.2.02,4]non-8-en-6-yl]ethanone is sourced from PubChem (CID 10678582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).