methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate

C11H12O4 — CID 59131292

IUPACmethyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OCC3=CC[C@H]1[C@@H]32
InChIInChI=1S/C11H12O4/c1-13-10(12)8-5-15-11-9-6(4-14-11)2-3-7(8)9/h2,5,7,9,11H,3-4H2,1H3/t7-,9-,11+/m1/s1
InChIKeyXNKZHNYDKFUMOP-ZOFUNIGCSA-N
MW208.21 g/mol
LogP0.99
Rot. Bonds1

About methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate

methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate (PubChem CID 59131292) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
PubChem CID59131292
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OCC3=CC[C@H]1[C@@H]32
InChIInChI=1S/C11H12O4/c1-13-10(12)8-5-15-11-9-6(4-14-11)2-3-7(8)9/h2,5,7,9,11H,3-4H2,1H3/t7-,9-,11+/m1/s1
InChIKeyXNKZHNYDKFUMOP-ZOFUNIGCSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate?
The IUPAC name of methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate (CID 59131292) is methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate?
The canonical SMILES for methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate is COC(=O)C1=CO[C@@H]2OCC3=CC[C@H]1[C@@H]32.
What is the InChIKey of methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate?
The InChIKey is XNKZHNYDKFUMOP-ZOFUNIGCSA-N. The full InChI is InChI=1S/C11H12O4/c1-13-10(12)8-5-15-11-9-6(4-14-11)2-3-7(8)9/h2,5,7,9,11H,3-4H2,1H3/t7-,9-,11+/m1/s1.
What are the key properties of methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate?
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate is sourced from PubChem (CID 59131292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).