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

C10H12O5 — CID 59229022

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
SMILESCCC(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H12O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h4-5,7-9H,2-3H2,1H3
InChIKeyYJYYHRPYEQISNR-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.02
Rot. Bonds2

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

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate (PubChem CID 59229022) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
PubChem CID59229022
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
SMILESCCC(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H12O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h4-5,7-9H,2-3H2,1H3
InChIKeyYJYYHRPYEQISNR-UHFFFAOYSA-N
XLogP0.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate (CID 59229022) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate is CCC(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate?
The InChIKey is YJYYHRPYEQISNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-6(11)14-8-5-3-4-7(13-5)9(8)15-10(4)12/h4-5,7-9H,2-3H2,1H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate has a molecular weight of 212.20 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate is sourced from PubChem (CID 59229022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).