1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one

C19H30O5 — CID 71045029

IUPAC1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one
SMILESCCC1CC(=O)OC(C)C12OC1(C)OC3(C)CCCC3C2(CC)O1
InChIInChI=1S/C19H30O5/c1-6-13-11-15(20)21-12(3)19(13)18(7-2)14-9-8-10-16(14,4)22-17(5,23-18)24-19/h12-14H,6-11H2,1-5H3
InChIKeyRUDJBAQXUZZSSU-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds2

About 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one

1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one (PubChem CID 71045029) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one.

Molecular Properties

Compound Name1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one
PubChem CID71045029
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one
SMILESCCC1CC(=O)OC(C)C12OC1(C)OC3(C)CCCC3C2(CC)O1
InChIInChI=1S/C19H30O5/c1-6-13-11-15(20)21-12(3)19(13)18(7-2)14-9-8-10-16(14,4)22-17(5,23-18)24-19/h12-14H,6-11H2,1-5H3
InChIKeyRUDJBAQXUZZSSU-UHFFFAOYSA-N
XLogP3.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one?
The IUPAC name of 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one (CID 71045029) is 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one.
What is the SMILES notation for 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one?
The canonical SMILES for 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one is CCC1CC(=O)OC(C)C12OC1(C)OC3(C)CCCC3C2(CC)O1.
What is the InChIKey of 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one?
The InChIKey is RUDJBAQXUZZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-13-11-15(20)21-12(3)19(13)18(7-2)14-9-8-10-16(14,4)22-17(5,23-18)24-19/h12-14H,6-11H2,1-5H3.
What are the key properties of 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one?
1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one has a molecular weight of 338.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4'-diethyl-6,6',8-trimethylspiro[7,9,11-trioxatricyclo[6.2.1.02,6]undecane-10,5'-oxane]-2'-one is sourced from PubChem (CID 71045029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).