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

C10H14O2 — CID 130754386

IUPAC1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCO[C@]1(C(C)=O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyAVGLNRFAXPKFGJ-AEJSXWLSSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds2

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

1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 130754386) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID130754386
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCO[C@]1(C(C)=O)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyAVGLNRFAXPKFGJ-AEJSXWLSSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-Methoxy-3,3-dimethyl-2-(3-methylbuta-1,3-dienyl)cyclopentyl]ethanone
CID 5375296
CID 606240
CID 606240
Spiro[bicyclo[2.2.1]hept-2-ene-5,5'-oxolane]-3'-one
CID 164728076
(2-Formyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 175140701
(3R,3aR,6aS)-3-methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 10559000
(3S,3aS,6aR)-3-methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 10583186
(1R,2S,5R,6S)-4-methoxy-4-methyltricyclo[4.2.1.02,5]non-7-en-3-one
CID 12229567
1-(2-Methoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 12671102
2-Methoxybicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 14265536
3-Methoxy-3-methyl-1,3a,6,6a-tetrahydropentalen-2-one
CID 85185549
3-Methoxy-3-methyl-2,3a,6,6a-tetrahydropentalen-1-one
CID 85194969
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101012303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 130754386) is 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CO[C@]1(C(C)=O)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is AVGLNRFAXPKFGJ-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)10(12-2)6-8-3-4-9(10)5-8/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 130754386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).