(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C9H14O2 — CID 10855686

IUPAC(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCC1=C[C@]2(C)O[C@H]1C[C@]2(C)O
InChIInChI=1S/C9H14O2/c1-6-4-9(3)8(2,10)5-7(6)11-9/h4,7,10H,5H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyLGWUXIKZLICNHJ-CIUDSAMLSA-N
MW154.21 g/mol
LogP1.24
Rot. Bonds

About (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 10855686) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID10855686
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESCC1=C[C@]2(C)O[C@H]1C[C@]2(C)O
InChIInChI=1S/C9H14O2/c1-6-4-9(3)8(2,10)5-7(6)11-9/h4,7,10H,5H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyLGWUXIKZLICNHJ-CIUDSAMLSA-N
XLogP1.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.24
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,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 10855686) is (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is CC1=C[C@]2(C)O[C@H]1C[C@]2(C)O.
What is the InChIKey of (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is LGWUXIKZLICNHJ-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-4-9(3)8(2,10)5-7(6)11-9/h4,7,10H,5H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 154.21 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1,2,5-trimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 10855686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).