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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Related Compounds

(1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 134918725
2-Phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonane
CID 12630451
2-Phenylselanyl-3,5-methano-2H-cyclopenta[b]furan-2-one
CID 139067447
(1R,2S,3R,6R,7S)-2-[2-(4-fluorophenyl)ethynyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 71663269
3,5-Methano-2H-cyclopenta[b]furan-2-one, hexahydro-6-iodo-7-phenyl-
CID 233465
7-(phenylcarbonyl)hexahydro-2H-3,5-methanocyclopenta[b]furan-2-one
CID 43883187
(1S,2S,3R,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 54604117
(3R,3aR,6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-3-phenylselanyl-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 10715235
8-Tricyclo[5.2.1.02,6]dec-3-enyl 2-phenylacetate
CID 69239662
1-(4-Oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
CID 91804624
1-Butan-2-yl-3,5-ditert-butylbenzene;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-dimethylbutanoate
CID 159793415
Adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 160870267

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).