methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

C11H8O7 — CID 71675997

IUPACmethyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H8O7/c1-16-8(12)4-2-3-5-6(7(4)17-9(3)13)11(15)18-10(5)14/h2-3,5-7H,1H3
InChIKeyQYKMDQHVKBEGRQ-UHFFFAOYSA-N
MW252.18 g/mol
LogP-1.04
Rot. Bonds1

About methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (PubChem CID 71675997) has the molecular formula C11H8O7 and a molecular weight of 252.18 g/mol. Its IUPAC name is methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
PubChem CID71675997
Molecular FormulaC11H8O7
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Namemethyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H8O7/c1-16-8(12)4-2-3-5-6(7(4)17-9(3)13)11(15)18-10(5)14/h2-3,5-7H,1H3
InChIKeyQYKMDQHVKBEGRQ-UHFFFAOYSA-N
XLogP-1.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate with MolForge

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Related Compounds

(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
CID 171343713
4,7-Etheno-3H-furo(3,4-c)pyran-1,3,6-trione, 3a,4,7,7a-tetrahydro-
CID 280482
Methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 368285
(3aS,4S,7R,7aS)-3a,4,7,7a-Tetrahydro-4,7-(epoxymethano)-2-benzofuran-1,3,8-trione
CID 54610979
methyl (5Z)-12-oxo-11-oxatricyclo[8.2.2.02,9]tetradeca-5,13-diene-14-carboxylate
CID 14786941
methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101340489
methyl (1S,2R,6R,7R)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
CID 134935117
methyl (1R,2R,6R,7S)-5,6-dimethoxy-8-oxo-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
CID 134935488
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
CID 135023743
Dimethyl 1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
CID 135024277
Dimethyl 1,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylate
CID 21781355

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The IUPAC name of methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (CID 71675997) is methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.
What is the SMILES notation for methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The canonical SMILES for methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is COC(=O)C1=CC2C(=O)OC1C1C(=O)OC(=O)C21.
What is the InChIKey of methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The InChIKey is QYKMDQHVKBEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O7/c1-16-8(12)4-2-3-5-6(7(4)17-9(3)13)11(15)18-10(5)14/h2-3,5-7H,1H3.
What are the key properties of methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate has a molecular weight of 252.18 g/mol, XLogP of -1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,9-trioxo-4,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is sourced from PubChem (CID 71675997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).