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

C14H14O2Se — CID 134918725

IUPAC(1S,2S,3S,6S,7R)-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-/m0/s1
InChIKeyBPTKVFRJNYVSLR-YIQGNQSOSA-N
MW293.22 g/mol
LogP1.39
Rot. Bonds2

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

(1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 134918725) has the molecular formula C14H14O2Se and a molecular weight of 293.22 g/mol. Its IUPAC name is (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID134918725
Molecular FormulaC14H14O2Se
Molecular Weight293.22 g/mol
Exact Mass294.02
IUPAC Name(1S,2S,3S,6S,7R)-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-/m0/s1
InChIKeyBPTKVFRJNYVSLR-YIQGNQSOSA-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 (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 134918725) is (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S,2S,3S,6S,7R)-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 (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BPTKVFRJNYVSLR-YIQGNQSOSA-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-/m0/s1.
What are the key properties of (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1S,2S,3S,6S,7R)-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 (1S,2S,3S,6S,7R)-2-phenylselanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 134918725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).