5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione

C12H18O5 — CID 134180064

IUPAC5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione
SMILESCC1CCC(C)C2CC(COC1=O)OC(=O)O2
InChIInChI=1S/C12H18O5/c1-7-3-4-8(2)11(13)15-6-9-5-10(7)17-12(14)16-9/h7-10H,3-6H2,1-2H3
InChIKeyOBDAPFMWEOEIBB-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.89
Rot. Bonds

About 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione

5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione (PubChem CID 134180064) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione.

Molecular Properties

Compound Name5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione
PubChem CID134180064
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione
SMILESCC1CCC(C)C2CC(COC1=O)OC(=O)O2
InChIInChI=1S/C12H18O5/c1-7-3-4-8(2)11(13)15-6-9-5-10(7)17-12(14)16-9/h7-10H,3-6H2,1-2H3
InChIKeyOBDAPFMWEOEIBB-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione?
The IUPAC name of 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione (CID 134180064) is 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione.
What is the SMILES notation for 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione?
The canonical SMILES for 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione is CC1CCC(C)C2CC(COC1=O)OC(=O)O2.
What is the InChIKey of 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione?
The InChIKey is OBDAPFMWEOEIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-3-4-8(2)11(13)15-6-9-5-10(7)17-12(14)16-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione?
5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione has a molecular weight of 242.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-3,10,12-trioxabicyclo[7.3.1]tridecane-4,11-dione is sourced from PubChem (CID 134180064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).