(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane

C16H22OSe — CID 10448039

IUPAC(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2[Se]c1ccccc1
InChIInChI=1S/C16H22OSe/c1-15(2)12-9-10-16(3,17-15)14(11-12)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,16+/m1/s1
InChIKeyAXZVWYNEAZFIEU-XPKDYRNWSA-N
MW309.31 g/mol
LogP3.17
Rot. Bonds2

About (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane

(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane (PubChem CID 10448039) has the molecular formula C16H22OSe and a molecular weight of 309.31 g/mol. Its IUPAC name is (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane
PubChem CID10448039
Molecular FormulaC16H22OSe
Molecular Weight309.31 g/mol
Exact Mass310.08
IUPAC Name(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2[Se]c1ccccc1
InChIInChI=1S/C16H22OSe/c1-15(2)12-9-10-16(3,17-15)14(11-12)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,16+/m1/s1
InChIKeyAXZVWYNEAZFIEU-XPKDYRNWSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane (CID 10448039) is (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane is CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2[Se]c1ccccc1.
What is the InChIKey of (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane?
The InChIKey is AXZVWYNEAZFIEU-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H22OSe/c1-15(2)12-9-10-16(3,17-15)14(11-12)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,16+/m1/s1.
What are the key properties of (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane?
(1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane has a molecular weight of 309.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1,3,3-trimethyl-6-phenylselanyl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 10448039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).