(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol

C11H18O2 — CID 134875418

IUPAC(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@]2(C)O
InChIInChI=1S/C11H18O2/c1-8-6-10(2,12)11(13-3)5-4-9(8)7-11/h6,9,12H,4-5,7H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyBELHIWKZDPVOPC-DCAQKATOSA-N
MW182.26 g/mol
LogP1.88
Rot. Bonds1

About (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol

(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134875418) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134875418
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@H](C1)C(C)=C[C@]2(C)O
InChIInChI=1S/C11H18O2/c1-8-6-10(2,12)11(13-3)5-4-9(8)7-11/h6,9,12H,4-5,7H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyBELHIWKZDPVOPC-DCAQKATOSA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol (CID 134875418) is (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol is CO[C@@]12CC[C@@H](C1)C(C)=C[C@]2(C)O.
What is the InChIKey of (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is BELHIWKZDPVOPC-DCAQKATOSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-6-10(2,12)11(13-3)5-4-9(8)7-11/h6,9,12H,4-5,7H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol?
(1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 182.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-methoxy-2,4-dimethylbicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134875418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).