methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

C13H14O6 — CID 144809445

IUPACmethyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C1(CC=O)CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C13H14O6/c1-18-12(17)13(2-3-14)5-6-4-7(13)9-8(6)10(15)19-11(9)16/h3,6-9H,2,4-5H2,1H3
InChIKeyWKIWJXQYYYEGRN-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.09
Rot. Bonds3

About methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 144809445) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID144809445
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C1(CC=O)CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C13H14O6/c1-18-12(17)13(2-3-14)5-6-4-7(13)9-8(6)10(15)19-11(9)16/h3,6-9H,2,4-5H2,1H3
InChIKeyWKIWJXQYYYEGRN-UHFFFAOYSA-N
XLogP0.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Related Compounds

(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
CID 88913373
CID 88913373
CID 140695051
CID 140695051
CID 90088887
CID 90088887
CID 122607722
CID 122607722
methyl 4-(2-oxoethyl)cubane-1-carboxylate
CID 22678870
methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 146653346
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate
CID 11709194
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 144809445) is methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is COC(=O)C1(CC=O)CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is WKIWJXQYYYEGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-18-12(17)13(2-3-14)5-6-4-7(13)9-8(6)10(15)19-11(9)16/h3,6-9H,2,4-5H2,1H3.
What are the key properties of methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxo-8-(2-oxoethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 144809445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).