2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

C12H16O4 — CID 85255899

IUPAC2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESCC12OC1C1CC(=O)CC2(CCC2CO2)O1
InChIInChI=1S/C12H16O4/c1-11-10(16-11)9-4-7(13)5-12(11,15-9)3-2-8-6-14-8/h8-10H,2-6H2,1H3
InChIKeyQWQTWSMQODBSQZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.82
Rot. Bonds3

About 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (PubChem CID 85255899) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.

Molecular Properties

Compound Name2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
PubChem CID85255899
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESCC12OC1C1CC(=O)CC2(CCC2CO2)O1
InChIInChI=1S/C12H16O4/c1-11-10(16-11)9-4-7(13)5-12(11,15-9)3-2-8-6-14-8/h8-10H,2-6H2,1H3
InChIKeyQWQTWSMQODBSQZ-UHFFFAOYSA-N
XLogP0.82
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The IUPAC name of 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (CID 85255899) is 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.
What is the SMILES notation for 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The canonical SMILES for 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is CC12OC1C1CC(=O)CC2(CCC2CO2)O1.
What is the InChIKey of 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The InChIKey is QWQTWSMQODBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-11-10(16-11)9-4-7(13)5-12(11,15-9)3-2-8-6-14-8/h8-10H,2-6H2,1H3.
What are the key properties of 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one has a molecular weight of 224.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxiran-2-yl)ethyl]-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is sourced from PubChem (CID 85255899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).