methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate

C12H14O3 — CID 23258423

IUPACmethyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
SMILESCOC(=O)C1=CCC2=C(C1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H14O3/c1-14-12(13)7-2-3-8-9(6-7)11-5-4-10(8)15-11/h2,10-11H,3-6H2,1H3/t10-,11+/m1/s1
InChIKeyFXMDBHFOKRXNFQ-MNOVXSKESA-N
MW206.24 g/mol
LogP1.74
Rot. Bonds1

About methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate

methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate (PubChem CID 23258423) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
PubChem CID23258423
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
SMILESCOC(=O)C1=CCC2=C(C1)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H14O3/c1-14-12(13)7-2-3-8-9(6-7)11-5-4-10(8)15-11/h2,10-11H,3-6H2,1H3/t10-,11+/m1/s1
InChIKeyFXMDBHFOKRXNFQ-MNOVXSKESA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate?
The IUPAC name of methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate (CID 23258423) is methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate?
The canonical SMILES for methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate is COC(=O)C1=CCC2=C(C1)[C@@H]1CC[C@H]2O1.
What is the InChIKey of methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate?
The InChIKey is FXMDBHFOKRXNFQ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O3/c1-14-12(13)7-2-3-8-9(6-7)11-5-4-10(8)15-11/h2,10-11H,3-6H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate?
methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate is sourced from PubChem (CID 23258423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).