(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H20O5 — CID 67476436

IUPAC(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C[C@@H]1OC2OC(C)(C)OC2[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7-,8?,9+,10?,11?/m0/s1
InChIKeyAAGXJSGQWNHBBS-PWSYDOOTSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

About (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 67476436) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID67476436
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C[C@@H]1OC2OC(C)(C)OC2[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7-,8?,9+,10?,11?/m0/s1
InChIKeyAAGXJSGQWNHBBS-PWSYDOOTSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 67476436) is (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=C[C@@H]1OC2OC(C)(C)OC2[C@@H]2OC(C)(C)OC21.
What is the InChIKey of (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is AAGXJSGQWNHBBS-PWSYDOOTSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h6-11H,1H2,2-5H3/t7-,8?,9+,10?,11?/m0/s1.
What are the key properties of (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 256.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-8-ethenyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 67476436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).