(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

C11H16O2 — CID 134860105

IUPAC(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@@]12C=C[C@@](C)(CC1)C[C@@H]2C=O
InChIInChI=1S/C11H16O2/c1-10-3-5-11(13-2,6-4-10)9(7-10)8-12/h3,5,8-9H,4,6-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyWRURAWXWKIPLAI-VWYCJHECSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds2

About (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde

(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 134860105) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID134860105
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@@]12C=C[C@@](C)(CC1)C[C@@H]2C=O
InChIInChI=1S/C11H16O2/c1-10-3-5-11(13-2,6-4-10)9(7-10)8-12/h3,5,8-9H,4,6-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyWRURAWXWKIPLAI-VWYCJHECSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The IUPAC name of (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 134860105) is (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde is CO[C@@]12C=C[C@@](C)(CC1)C[C@@H]2C=O.
What is the InChIKey of (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is WRURAWXWKIPLAI-VWYCJHECSA-N. The full InChI is InChI=1S/C11H16O2/c1-10-3-5-11(13-2,6-4-10)9(7-10)8-12/h3,5,8-9H,4,6-7H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 134860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).