5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione

C21H34O5 — CID 90320424

IUPAC5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
SMILESCCC1OC(=O)C(C)C(C)CC(=O)C2(C)CC(C)C(CC(=O)C1(C)C)O2
InChIInChI=1S/C21H34O5/c1-8-18-20(5,6)16(22)10-15-13(3)11-21(7,26-15)17(23)9-12(2)14(4)19(24)25-18/h12-15,18H,8-11H2,1-7H3
InChIKeyDEFAPQHRKPDOEE-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.72
Rot. Bonds1

About 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione

5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione (PubChem CID 90320424) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione.

Molecular Properties

Compound Name5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
PubChem CID90320424
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
SMILESCCC1OC(=O)C(C)C(C)CC(=O)C2(C)CC(C)C(CC(=O)C1(C)C)O2
InChIInChI=1S/C21H34O5/c1-8-18-20(5,6)16(22)10-15-13(3)11-21(7,26-15)17(23)9-12(2)14(4)19(24)25-18/h12-15,18H,8-11H2,1-7H3
InChIKeyDEFAPQHRKPDOEE-UHFFFAOYSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The IUPAC name of 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione (CID 90320424) is 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione.
What is the SMILES notation for 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The canonical SMILES for 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione is CCC1OC(=O)C(C)C(C)CC(=O)C2(C)CC(C)C(CC(=O)C1(C)C)O2.
What is the InChIKey of 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The InChIKey is DEFAPQHRKPDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-8-18-20(5,6)16(22)10-15-13(3)11-21(7,26-15)17(23)9-12(2)14(4)19(24)25-18/h12-15,18H,8-11H2,1-7H3.
What are the key properties of 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione has a molecular weight of 366.50 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,4,8,9,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione is sourced from PubChem (CID 90320424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).