9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C15H16O2Se — CID 44726285

IUPAC9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1C2CC3C(OC(=O)C13)C2[Se]c1ccccc1
InChIInChI=1S/C15H16O2Se/c1-8-10-7-11-12(8)15(16)17-13(11)14(10)18-9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3
InChIKeyISSDJJCKCMLWTO-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.63
Rot. Bonds2

About 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 44726285) has the molecular formula C15H16O2Se and a molecular weight of 307.25 g/mol. Its IUPAC name is 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID44726285
Molecular FormulaC15H16O2Se
Molecular Weight307.25 g/mol
Exact Mass308.03
IUPAC Name9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1C2CC3C(OC(=O)C13)C2[Se]c1ccccc1
InChIInChI=1S/C15H16O2Se/c1-8-10-7-11-12(8)15(16)17-13(11)14(10)18-9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3
InChIKeyISSDJJCKCMLWTO-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 44726285) is 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC1C2CC3C(OC(=O)C13)C2[Se]c1ccccc1.
What is the InChIKey of 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is ISSDJJCKCMLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2Se/c1-8-10-7-11-12(8)15(16)17-13(11)14(10)18-9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3.
What are the key properties of 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 307.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 44726285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).