2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one

C13H20O5 — CID 71045094

IUPAC2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one
SMILESCCC1CC(=O)OC2CCOC3OC(CC)C12O3
InChIInChI=1S/C13H20O5/c1-3-8-7-11(14)16-10-5-6-15-12-17-9(4-2)13(8,10)18-12/h8-10,12H,3-7H2,1-2H3
InChIKeyRVVFAXSLAUUPOT-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds2

About 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one

2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one (PubChem CID 71045094) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one.

Molecular Properties

Compound Name2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one
PubChem CID71045094
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one
SMILESCCC1CC(=O)OC2CCOC3OC(CC)C12O3
InChIInChI=1S/C13H20O5/c1-3-8-7-11(14)16-10-5-6-15-12-17-9(4-2)13(8,10)18-12/h8-10,12H,3-7H2,1-2H3
InChIKeyRVVFAXSLAUUPOT-UHFFFAOYSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one?
The IUPAC name of 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one (CID 71045094) is 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one.
What is the SMILES notation for 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one?
The canonical SMILES for 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one is CCC1CC(=O)OC2CCOC3OC(CC)C12O3.
What is the InChIKey of 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one?
The InChIKey is RVVFAXSLAUUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-8-7-11(14)16-10-5-6-15-12-17-9(4-2)13(8,10)18-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one?
2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one has a molecular weight of 256.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one is sourced from PubChem (CID 71045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).