(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one

C12H11ClO2Se — CID 134853731

IUPAC(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2OC1[C@@H](Cl)[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C12H11ClO2Se/c13-10-11-8(14)6-9(15-11)12(10)16-7-4-2-1-3-5-7/h1-5,9-12H,6H2/t9?,10-,11?,12-/m1/s1
InChIKeyYKOCFQWJXOELLE-RUJICJSRSA-N
MW301.63 g/mol
LogP1.15
Rot. Bonds2

About (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one

(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 134853731) has the molecular formula C12H11ClO2Se and a molecular weight of 301.63 g/mol. Its IUPAC name is (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID134853731
Molecular FormulaC12H11ClO2Se
Molecular Weight301.63 g/mol
Exact Mass301.96
IUPAC Name(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2OC1[C@@H](Cl)[C@@H]2[Se]c1ccccc1
InChIInChI=1S/C12H11ClO2Se/c13-10-11-8(14)6-9(15-11)12(10)16-7-4-2-1-3-5-7/h1-5,9-12H,6H2/t9?,10-,11?,12-/m1/s1
InChIKeyYKOCFQWJXOELLE-RUJICJSRSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.63
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate
CID 101154104
[(1R,2R,3R)-3-chloro-2-phenylselanylcyclohexyl] acetate
CID 12933570
5-oxo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 141243994
2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
CID 12529951
(1R,5R)-2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
CID 11091390
(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 14262072
5-ethenyl-2-phenylselanyl-4,7-dioxatricyclo[3.2.1.03,6]octane
CID 101219075
(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 131207387
(1R,2R,7S,8R)-11-oxatricyclo[6.2.1.02,7]undec-5-ene-4,10-dione
CID 130992301
(1S,4S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 134989312
(1S,5S)-4-phenylselanyl-6-oxabicyclo[3.2.1]octan-7-one
CID 139264961
(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane
CID 11992070

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one (CID 134853731) is (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one is O=C1CC2OC1[C@@H](Cl)[C@@H]2[Se]c1ccccc1.
What is the InChIKey of (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is YKOCFQWJXOELLE-RUJICJSRSA-N. The full InChI is InChI=1S/C12H11ClO2Se/c13-10-11-8(14)6-9(15-11)12(10)16-7-4-2-1-3-5-7/h1-5,9-12H,6H2/t9?,10-,11?,12-/m1/s1.
What are the key properties of (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one?
(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 301.63 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 134853731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).