ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C16H22O5 — CID 12569864

IUPACditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2C=CC1O2
InChIInChI=1S/C16H22O5/c1-15(2,3)20-13(17)11-9-7-8-10(19-9)12(11)14(18)21-16(4,5)6/h7-10H,1-6H3
InChIKeyPAGMNFVYLXOIKT-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds2

About ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 12569864) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID12569864
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2C=CC1O2
InChIInChI=1S/C16H22O5/c1-15(2,3)20-13(17)11-9-7-8-10(19-9)12(11)14(18)21-16(4,5)6/h7-10H,1-6H3
InChIKeyPAGMNFVYLXOIKT-UHFFFAOYSA-N
XLogP2.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
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 ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 12569864) is ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C2C=CC1O2.
What is the InChIKey of ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is PAGMNFVYLXOIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2,3)20-13(17)11-9-7-8-10(19-9)12(11)14(18)21-16(4,5)6/h7-10H,1-6H3.
What are the key properties of ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 12569864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).