(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C13H20O4 — CID 10538020

IUPAC(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC=C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2
InChIInChI=1S/C13H20O4/c1-3-12-9-7-10-6-4-5-8-13(10,17-16-12)11(14-2)15-12/h3,10-11H,1,4-9H2,2H3/t10-,11+,12-,13+/m1/s1
InChIKeyIEVDJNZPWUJGLT-XQHKEYJVSA-N
MW240.30 g/mol
LogP2.54
Rot. Bonds2

About (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10538020) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10538020
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC=C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2
InChIInChI=1S/C13H20O4/c1-3-12-9-7-10-6-4-5-8-13(10,17-16-12)11(14-2)15-12/h3,10-11H,1,4-9H2,2H3/t10-,11+,12-,13+/m1/s1
InChIKeyIEVDJNZPWUJGLT-XQHKEYJVSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10538020) is (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C=C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2.
What is the InChIKey of (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is IEVDJNZPWUJGLT-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-12-9-7-10-6-4-5-8-13(10,17-16-12)11(14-2)15-12/h3,10-11H,1,4-9H2,2H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 240.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10538020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).