1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane

C13H22O3 — CID 76587631

IUPAC1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC1CC2(C)OC(C)(C1)C1OC(C)(C)OC12
InChIInChI=1S/C13H22O3/c1-8-6-12(4)9-10(13(5,7-8)16-12)15-11(2,3)14-9/h8-10H,6-7H2,1-5H3
InChIKeyCABYRKRFWRBCMW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.48
Rot. Bonds

About 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane

1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (PubChem CID 76587631) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
PubChem CID76587631
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC1CC2(C)OC(C)(C1)C1OC(C)(C)OC12
InChIInChI=1S/C13H22O3/c1-8-6-12(4)9-10(13(5,7-8)16-12)15-11(2,3)14-9/h8-10H,6-7H2,1-5H3
InChIKeyCABYRKRFWRBCMW-UHFFFAOYSA-N
XLogP2.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The IUPAC name of 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (CID 76587631) is 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is CC1CC2(C)OC(C)(C1)C1OC(C)(C)OC12.
What is the InChIKey of 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The InChIKey is CABYRKRFWRBCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8-6-12(4)9-10(13(5,7-8)16-12)15-11(2,3)14-9/h8-10H,6-7H2,1-5H3.
What are the key properties of 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane has a molecular weight of 226.32 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,7,9-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 76587631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).