(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate

C19H22O4 — CID 58711362

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C19H22O4/c1-3-10(2)11-4-6-12(7-5-11)18(20)23-17-13-8-14-16(17)15(9-13)22-19(14)21/h4-7,10,13-17H,3,8-9H2,1-2H3
InChIKeyIQWHORIESUZESB-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.31
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate (PubChem CID 58711362) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate
PubChem CID58711362
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OC2C3CC4OC(=O)C(C3)C42)cc1
InChIInChI=1S/C19H22O4/c1-3-10(2)11-4-6-12(7-5-11)18(20)23-17-13-8-14-16(17)15(9-13)22-19(14)21/h4-7,10,13-17H,3,8-9H2,1-2H3
InChIKeyIQWHORIESUZESB-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate (CID 58711362) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OC2C3CC4OC(=O)C(C3)C42)cc1.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate?
The InChIKey is IQWHORIESUZESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-10(2)11-4-6-12(7-5-11)18(20)23-17-13-8-14-16(17)15(9-13)22-19(14)21/h4-7,10,13-17H,3,8-9H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate has a molecular weight of 314.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate is sourced from PubChem (CID 58711362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).