(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one

C13H14O2Se — CID 134989312

IUPAC(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1CC[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C13H14O2Se/c14-13-9-6-7-12(11(8-9)15-13)16-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11-,12-/m0/s1
InChIKeyLVFRDRGHAVNKTQ-DLOVCJGASA-N
MW281.21 g/mol
LogP1.53
Rot. Bonds2

About (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 134989312) has the molecular formula C13H14O2Se and a molecular weight of 281.21 g/mol. Its IUPAC name is (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID134989312
Molecular FormulaC13H14O2Se
Molecular Weight281.21 g/mol
Exact Mass282.02
IUPAC Name(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1CC[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C13H14O2Se/c14-13-9-6-7-12(11(8-9)15-13)16-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11-,12-/m0/s1
InChIKeyLVFRDRGHAVNKTQ-DLOVCJGASA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.53
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,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one (CID 134989312) is (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@H]2C[C@@H]1CC[C@@H]2[Se]c1ccccc1.
What is the InChIKey of (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is LVFRDRGHAVNKTQ-DLOVCJGASA-N. The full InChI is InChI=1S/C13H14O2Se/c14-13-9-6-7-12(11(8-9)15-13)16-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11-,12-/m0/s1.
What are the key properties of (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one?
(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 281.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 134989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).