(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane

C13H13Cl3OSe — CID 11992070

IUPAC(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane
SMILESClC(Cl)(Cl)[C@@H]1O[C@@H]2C[C@H]1C[C@H]2[Se]c1ccccc1
InChIInChI=1S/C13H13Cl3OSe/c14-13(15,16)12-8-6-10(17-12)11(7-8)18-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2/t8-,10+,11+,12+/m0/s1
InChIKeyVYOYIUZUNHVJPE-JTLRNRKASA-N
MW370.57 g/mol
LogP3.35
Rot. Bonds2

About (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane

(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 11992070) has the molecular formula C13H13Cl3OSe and a molecular weight of 370.57 g/mol. Its IUPAC name is (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID11992070
Molecular FormulaC13H13Cl3OSe
Molecular Weight370.57 g/mol
Exact Mass369.92
IUPAC Name(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane
SMILESClC(Cl)(Cl)[C@@H]1O[C@@H]2C[C@H]1C[C@H]2[Se]c1ccccc1
InChIInChI=1S/C13H13Cl3OSe/c14-13(15,16)12-8-6-10(17-12)11(7-8)18-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2/t8-,10+,11+,12+/m0/s1
InChIKeyVYOYIUZUNHVJPE-JTLRNRKASA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane (CID 11992070) is (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane is ClC(Cl)(Cl)[C@@H]1O[C@@H]2C[C@H]1C[C@H]2[Se]c1ccccc1.
What is the InChIKey of (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is VYOYIUZUNHVJPE-JTLRNRKASA-N. The full InChI is InChI=1S/C13H13Cl3OSe/c14-13(15,16)12-8-6-10(17-12)11(7-8)18-9-4-2-1-3-5-9/h1-5,8,10-12H,6-7H2/t8-,10+,11+,12+/m0/s1.
What are the key properties of (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane?
(1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 370.57 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6R)-6-phenylselanyl-3-(trichloromethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11992070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).