(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene

C12H20O2 — CID 122679546

IUPAC(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESCCOC1(C)[C@H](C)C2C=CC(O2)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-5-13-12(4)8(2)10-6-7-11(14-10)9(12)3/h6-11H,5H2,1-4H3/t8-,9+,10?,11?,12?
InChIKeyLKCQXPNEOKGNBW-MXSCYXCISA-N
MW196.29 g/mol
LogP2.39
Rot. Bonds2

About (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene

(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 122679546) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID122679546
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESCCOC1(C)[C@H](C)C2C=CC(O2)[C@@H]1C
InChIInChI=1S/C12H20O2/c1-5-13-12(4)8(2)10-6-7-11(14-10)9(12)3/h6-11H,5H2,1-4H3/t8-,9+,10?,11?,12?
InChIKeyLKCQXPNEOKGNBW-MXSCYXCISA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
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 (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 122679546) is (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene is CCOC1(C)[C@H](C)C2C=CC(O2)[C@@H]1C.
What is the InChIKey of (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is LKCQXPNEOKGNBW-MXSCYXCISA-N. The full InChI is InChI=1S/C12H20O2/c1-5-13-12(4)8(2)10-6-7-11(14-10)9(12)3/h6-11H,5H2,1-4H3/t8-,9+,10?,11?,12?.
What are the key properties of (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene?
(2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 196.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-3-ethoxy-2,3,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 122679546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).