(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane

C15H20O2 — CID 101400360

IUPAC(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@H]1O[C@]2(Cc3ccccc3)CCC[C@H]1O2
InChIInChI=1S/C15H20O2/c1-2-13-14-9-6-10-15(16-13,17-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyXRGSZTITJMHHSL-RBSFLKMASA-N
MW232.32 g/mol
LogP3.30
Rot. Bonds3

About (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane

(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 101400360) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID101400360
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@H]1O[C@]2(Cc3ccccc3)CCC[C@H]1O2
InChIInChI=1S/C15H20O2/c1-2-13-14-9-6-10-15(16-13,17-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyXRGSZTITJMHHSL-RBSFLKMASA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-benzylcyclobutyl)piperidine
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CID 65049982

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane (CID 101400360) is (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane is CC[C@H]1O[C@]2(Cc3ccccc3)CCC[C@H]1O2.
What is the InChIKey of (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is XRGSZTITJMHHSL-RBSFLKMASA-N. The full InChI is InChI=1S/C15H20O2/c1-2-13-14-9-6-10-15(16-13,17-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane?
(1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 232.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-5-benzyl-7-ethyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 101400360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).