(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C14H14O2Se — CID 139067447

IUPAC(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H]3C[C@H](C[C@@H]13)[C@H]2[Se]c1ccccc1
InChIInChI=1S/C14H14O2Se/c15-14-11-7-8-6-10(11)12(16-14)13(8)17-9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t8-,10+,11-,12-,13-/m1/s1
InChIKeyBPTKVFRJNYVSLR-YHALQVAKSA-N
MW293.22 g/mol
LogP1.39
Rot. Bonds2

About (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 139067447) has the molecular formula C14H14O2Se and a molecular weight of 293.22 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID139067447
Molecular FormulaC14H14O2Se
Molecular Weight293.22 g/mol
Exact Mass294.02
IUPAC Name(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H]3C[C@H](C[C@@H]13)[C@H]2[Se]c1ccccc1
InChIInChI=1S/C14H14O2Se/c15-14-11-7-8-6-10(11)12(16-14)13(8)17-9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t8-,10+,11-,12-,13-/m1/s1
InChIKeyBPTKVFRJNYVSLR-YHALQVAKSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.39
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 (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 139067447) is (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2[C@H]3C[C@H](C[C@@H]13)[C@H]2[Se]c1ccccc1.
What is the InChIKey of (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BPTKVFRJNYVSLR-YHALQVAKSA-N. The full InChI is InChI=1S/C14H14O2Se/c15-14-11-7-8-6-10(11)12(16-14)13(8)17-9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t8-,10+,11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 293.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,7S)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 139067447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).