3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one

C10H14O4 — CID 162418374

IUPAC3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one
SMILESCC1(C)OC2CC3OCC2(CC3=O)O1
InChIInChI=1S/C10H14O4/c1-9(2)13-8-3-7-6(11)4-10(8,14-9)5-12-7/h7-8H,3-5H2,1-2H3
InChIKeyFISMOLWVJSOXFK-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.64
Rot. Bonds

About 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one

3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one (PubChem CID 162418374) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one.

Molecular Properties

Compound Name3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one
PubChem CID162418374
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one
SMILESCC1(C)OC2CC3OCC2(CC3=O)O1
InChIInChI=1S/C10H14O4/c1-9(2)13-8-3-7-6(11)4-10(8,14-9)5-12-7/h7-8H,3-5H2,1-2H3
InChIKeyFISMOLWVJSOXFK-UHFFFAOYSA-N
XLogP0.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10587168
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 11832032
(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10683707
(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10615310
2,2,2',2'-Tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 20617432
5,5,11,11-Tetramethyl-7-(methylperoxymethyl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 22081795
(4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 60067816
[(1S,3R,9R)-11,11-diethyl-5,5-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-1-yl]methyl acetate
CID 60067828
(1R,3R,7R,9R)-7-ethyl-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067829
[(1S,3R,9R)-5,5-diethyl-11,11-dimethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-1-yl]methyl acetate
CID 60067831
(4R,7'R,7'aS)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 60067832

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one?
The IUPAC name of 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one (CID 162418374) is 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one.
What is the SMILES notation for 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one?
The canonical SMILES for 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one is CC1(C)OC2CC3OCC2(CC3=O)O1.
What is the InChIKey of 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one?
The InChIKey is FISMOLWVJSOXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-9(2)13-8-3-7-6(11)4-10(8,14-9)5-12-7/h7-8H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one?
3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one has a molecular weight of 198.22 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one is sourced from PubChem (CID 162418374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).