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

C13H14O5 — CID 135024399

IUPACmethyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1CC2(C)C(=O)OC1C1=C2CCC1=O
InChIInChI=1S/C13H14O5/c1-13-5-6(11(15)17-2)10(18-12(13)16)9-7(13)3-4-8(9)14/h6,10H,3-5H2,1-2H3/t6-,10?,13?/m0/s1
InChIKeyVKDMYVRGEVBSCW-XBRCWXRPSA-N
MW250.25 g/mol
LogP0.77
Rot. Bonds1

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

methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate (PubChem CID 135024399) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate
PubChem CID135024399
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1CC2(C)C(=O)OC1C1=C2CCC1=O
InChIInChI=1S/C13H14O5/c1-13-5-6(11(15)17-2)10(18-12(13)16)9-7(13)3-4-8(9)14/h6,10H,3-5H2,1-2H3/t6-,10?,13?/m0/s1
InChIKeyVKDMYVRGEVBSCW-XBRCWXRPSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate?
The IUPAC name of methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate (CID 135024399) is methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate.
What is the SMILES notation for methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate?
The canonical SMILES for methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate is COC(=O)[C@H]1CC2(C)C(=O)OC1C1=C2CCC1=O.
What is the InChIKey of methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate?
The InChIKey is VKDMYVRGEVBSCW-XBRCWXRPSA-N. The full InChI is InChI=1S/C13H14O5/c1-13-5-6(11(15)17-2)10(18-12(13)16)9-7(13)3-4-8(9)14/h6,10H,3-5H2,1-2H3/t6-,10?,13?/m0/s1.
What are the key properties of methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate?
methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-1-methyl-5,9-dioxo-8-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-11-carboxylate is sourced from PubChem (CID 135024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).