dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate

C15H16O7 — CID 135023743

IUPACdimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C2OC(=O)C(C)(C3=C2C(=O)CC3)[C@@H]1C(=O)OC
InChIInChI=1S/C15H16O7/c1-15-6-4-5-7(16)8(6)11(22-14(15)19)9(12(17)20-2)10(15)13(18)21-3/h9-11H,4-5H2,1-3H3/t9-,10-,11?,15?/m0/s1
InChIKeyLLEPDYKIXGXGAS-ZNPWSYNXSA-N
MW308.29 g/mol
LogP0.17
Rot. Bonds2

About dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate

dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate (PubChem CID 135023743) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
PubChem CID135023743
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Namedimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C2OC(=O)C(C)(C3=C2C(=O)CC3)[C@@H]1C(=O)OC
InChIInChI=1S/C15H16O7/c1-15-6-4-5-7(16)8(6)11(22-14(15)19)9(12(17)20-2)10(15)13(18)21-3/h9-11H,4-5H2,1-3H3/t9-,10-,11?,15?/m0/s1
InChIKeyLLEPDYKIXGXGAS-ZNPWSYNXSA-N
XLogP0.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The IUPAC name of dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate (CID 135023743) is dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate is COC(=O)[C@@H]1C2OC(=O)C(C)(C3=C2C(=O)CC3)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
The InChIKey is LLEPDYKIXGXGAS-ZNPWSYNXSA-N. The full InChI is InChI=1S/C15H16O7/c1-15-6-4-5-7(16)8(6)11(22-14(15)19)9(12(17)20-2)10(15)13(18)21-3/h9-11H,4-5H2,1-3H3/t9-,10-,11?,15?/m0/s1.
What are the key properties of dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate?
dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate has a molecular weight of 308.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (10R,11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-10,11-dicarboxylate is sourced from PubChem (CID 135023743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).