8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C10H14O4 — CID 102143353

IUPAC8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESCCOC1CC2(C)OC1C1OC1C2=O
InChIInChI=1S/C10H14O4/c1-3-12-5-4-10(2)9(11)8-7(13-8)6(5)14-10/h5-8H,3-4H2,1-2H3
InChIKeyRIHLHQGJDQEKON-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.29
Rot. Bonds2

About 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 102143353) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID102143353
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESCCOC1CC2(C)OC1C1OC1C2=O
InChIInChI=1S/C10H14O4/c1-3-12-5-4-10(2)9(11)8-7(13-8)6(5)14-10/h5-8H,3-4H2,1-2H3
InChIKeyRIHLHQGJDQEKON-UHFFFAOYSA-N
XLogP0.29
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
CID 101436876
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
2-Methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
CID 85255899
6,8-Dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-one
CID 130037247
(1S,3S,6S,8R,10R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
CID 58077810
(1S,3S,6S,8R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
CID 58991100
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
(1S,3S,6S,8R,10R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
CID 88566830
(1S,6S,8R,10R,12S)-3-propyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
CID 89272620
(1S,3S,6S,8R,12S)-3-methyl-2,7,11-trioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-one
CID 89798515

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 102143353) is 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is CCOC1CC2(C)OC1C1OC1C2=O.
What is the InChIKey of 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is RIHLHQGJDQEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-12-5-4-10(2)9(11)8-7(13-8)6(5)14-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-6-methyl-3,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 102143353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).