(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C16H22O6 — CID 59397651

IUPAC(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(C)(C)CC
InChIInChI=1S/C16H22O6/c1-5-7(17)8-9-11-12(21-14(9)18)13(10(8)20-11)22-15(19)16(3,4)6-2/h8-13H,5-6H2,1-4H3
InChIKeyDTZLGMZIVTUDKS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.25
Rot. Bonds5

About (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 59397651) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID59397651
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(C)(C)CC
InChIInChI=1S/C16H22O6/c1-5-7(17)8-9-11-12(21-14(9)18)13(10(8)20-11)22-15(19)16(3,4)6-2/h8-13H,5-6H2,1-4H3
InChIKeyDTZLGMZIVTUDKS-UHFFFAOYSA-N
XLogP1.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 59397651) is (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(C)(C)CC.
What is the InChIKey of (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is DTZLGMZIVTUDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-7(17)8-9-11-12(21-14(9)18)13(10(8)20-11)22-15(19)16(3,4)6-2/h8-13H,5-6H2,1-4H3.
What are the key properties of (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
(5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-9-propanoyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59397651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).