1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate

C14H18O5 — CID 175973717

IUPAC1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
SMILESCOC(=O)C12C=CC(C1)C(C(=O)OC1CCCO1)C2
InChIInChI=1S/C14H18O5/c1-17-13(16)14-5-4-9(7-14)10(8-14)12(15)19-11-3-2-6-18-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyZSCQOWUKLWBJIL-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.42
Rot. Bonds3

About 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate

1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate (PubChem CID 175973717) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
PubChem CID175973717
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
SMILESCOC(=O)C12C=CC(C1)C(C(=O)OC1CCCO1)C2
InChIInChI=1S/C14H18O5/c1-17-13(16)14-5-4-9(7-14)10(8-14)12(15)19-11-3-2-6-18-11/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyZSCQOWUKLWBJIL-UHFFFAOYSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate (CID 175973717) is 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate is COC(=O)C12C=CC(C1)C(C(=O)OC1CCCO1)C2.
What is the InChIKey of 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
The InChIKey is ZSCQOWUKLWBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-17-13(16)14-5-4-9(7-14)10(8-14)12(15)19-11-3-2-6-18-11/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate?
1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(oxolan-2-yl) bicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate is sourced from PubChem (CID 175973717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).