1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C10H14O2 — CID 101012303

IUPAC1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCO[C@@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-6(11)9-7-3-4-8(5-7)10(9)12-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyFURXSQNMLADRRL-RGOKHQFPSA-N
MW166.22 g/mol
LogP1.41
Rot. Bonds2

About 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 101012303) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID101012303
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCO[C@@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H14O2/c1-6(11)9-7-3-4-8(5-7)10(9)12-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyFURXSQNMLADRRL-RGOKHQFPSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 101012303) is 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CO[C@@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is FURXSQNMLADRRL-RGOKHQFPSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(11)9-7-3-4-8(5-7)10(9)12-2/h3-4,7-10H,5H2,1-2H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 101012303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).