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

C12H20O2 — CID 134875419

IUPAC(1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@](C)(C1)C(C)=C[C@]2(C)O
InChIInChI=1S/C12H20O2/c1-9-7-11(3,13)12(14-4)6-5-10(9,2)8-12/h7,13H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyPXVJPTFTUYHXAQ-SRVKXCTJSA-N
MW196.29 g/mol
LogP2.27
Rot. Bonds1

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

(1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 134875419) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol
PubChem CID134875419
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol
SMILESCO[C@@]12CC[C@@](C)(C1)C(C)=C[C@]2(C)O
InChIInChI=1S/C12H20O2/c1-9-7-11(3,13)12(14-4)6-5-10(9,2)8-12/h7,13H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyPXVJPTFTUYHXAQ-SRVKXCTJSA-N
XLogP2.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.27
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-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol (CID 134875419) is (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol is CO[C@@]12CC[C@@](C)(C1)C(C)=C[C@]2(C)O.
What is the InChIKey of (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is PXVJPTFTUYHXAQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-11(3,13)12(14-4)6-5-10(9,2)8-12/h7,13H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol?
(1S,2S,5S)-1-methoxy-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.27, 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-2,4,5-trimethylbicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 134875419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).