2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C10H12O5 — CID 118968625

IUPAC2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(OCC3CO3)C3CC1C2O3
InChIInChI=1S/C10H12O5/c11-10-5-1-6-8(13-3-4-2-12-4)9(15-10)7(5)14-6/h4-9H,1-3H2
InChIKeyNPMIAGIMZFOFDK-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.52
Rot. Bonds3

About 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 118968625) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID118968625
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2C(OCC3CO3)C3CC1C2O3
InChIInChI=1S/C10H12O5/c11-10-5-1-6-8(13-3-4-2-12-4)9(15-10)7(5)14-6/h4-9H,1-3H2
InChIKeyNPMIAGIMZFOFDK-UHFFFAOYSA-N
XLogP-0.52
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 118968625) is 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2C(OCC3CO3)C3CC1C2O3.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is NPMIAGIMZFOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-10-5-1-6-8(13-3-4-2-12-4)9(15-10)7(5)14-6/h4-9H,1-3H2.
What are the key properties of 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 212.20 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 118968625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).