(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one

C8H10O — CID 7057322

IUPAC(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@H](C1)C2
InChIInChI=1S/C8H10O/c9-8-4-6-1-2-7(3-6)5-8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyMOIRENACJWWHPJ-BQBZGAKWSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds

About (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one

(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one (PubChem CID 7057322) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
PubChem CID7057322
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@H](C1)C2
InChIInChI=1S/C8H10O/c9-8-4-6-1-2-7(3-6)5-8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyMOIRENACJWWHPJ-BQBZGAKWSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one (CID 7057322) is (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one is O=C1C[C@H]2C=C[C@H](C1)C2.
What is the InChIKey of (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MOIRENACJWWHPJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10O/c9-8-4-6-1-2-7(3-6)5-8/h1-2,6-7H,3-5H2/t6-,7-/m0/s1.
What are the key properties of (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 122.17 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-bicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 7057322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).