(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate

C14H20O5 — CID 166592986

IUPAC(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(16)18-9-6-7-5-8-10(17-7)11(9)19-12(8)15/h7-11H,4-6H2,1-3H3
InChIKeyWVKUFBGITWKVIZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.44
Rot. Bonds3

About (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate

(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate (PubChem CID 166592986) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate
PubChem CID166592986
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(16)18-9-6-7-5-8-10(17-7)11(9)19-12(8)15/h7-11H,4-6H2,1-3H3
InChIKeyWVKUFBGITWKVIZ-UHFFFAOYSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate (CID 166592986) is (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC3C(=O)OC1C3O2.
What is the InChIKey of (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is WVKUFBGITWKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-14(2,3)13(16)18-9-6-7-5-8-10(17-7)11(9)19-12(8)15/h7-11H,4-6H2,1-3H3.
What are the key properties of (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate?
(6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-5,9-dioxatricyclo[5.2.1.04,8]decan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 166592986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).