(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate

C15H22O4 — CID 23562009

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(17)18-7-10-8-5-9-11(6-8)19-13(16)12(9)10/h8-12H,4-7H2,1-3H3
InChIKeyXGSZGZDIPQHSNQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate (PubChem CID 23562009) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
PubChem CID23562009
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(17)18-7-10-8-5-9-11(6-8)19-13(16)12(9)10/h8-12H,4-7H2,1-3H3
InChIKeyXGSZGZDIPQHSNQ-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.16
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-9-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate (CID 23562009) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1C2CC3OC(=O)C1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is XGSZGZDIPQHSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-15(2,3)14(17)18-7-10-8-5-9-11(6-8)19-13(16)12(9)10/h8-12H,4-7H2,1-3H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 2.16, 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-9-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 23562009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).