(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H22O5 — CID 135037919

IUPAC(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H22O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h7-11H,6H2,1-5H3/t7?,8-,9?,10?,11+/m0/s1
InChIKeyDBGJEOKMLJIDLP-RWNUZECNSA-N
MW258.31 g/mol
LogP1.79
Rot. Bonds1

About (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 135037919) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID135037919
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H22O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h7-11H,6H2,1-5H3/t7?,8-,9?,10?,11+/m0/s1
InChIKeyDBGJEOKMLJIDLP-RWNUZECNSA-N
XLogP1.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 135037919) is (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCC1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@@H]12.
What is the InChIKey of (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is DBGJEOKMLJIDLP-RWNUZECNSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-7-8-9(16-12(2,3)15-8)10-11(14-7)18-13(4,5)17-10/h7-11H,6H2,1-5H3/t7?,8-,9?,10?,11+/m0/s1.
What are the key properties of (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 258.31 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 135037919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).