1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane

C17H20O3 — CID 19373386

IUPAC1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCCCC12OCC(c3ccccc3)(CO1)CO2
InChIInChI=1S/C17H20O3/c1-2-3-4-8-11-17-18-12-16(13-19-17,14-20-17)15-9-6-5-7-10-15/h1,5-7,9-10H,3-4,8,11-14H2
InChIKeyLRBLXDDHAILLNL-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.85
Rot. Bonds5

About 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane

1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19373386) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19373386
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#CCCCCC12OCC(c3ccccc3)(CO1)CO2
InChIInChI=1S/C17H20O3/c1-2-3-4-8-11-17-18-12-16(13-19-17,14-20-17)15-9-6-5-7-10-15/h1,5-7,9-10H,3-4,8,11-14H2
InChIKeyLRBLXDDHAILLNL-UHFFFAOYSA-N
XLogP2.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethynylphenyl)-4-propyl-2,6,7-trioxabicyclo(2.2.2)octane
CID 115223
2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 176088
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclohexyl-1-(4-ethylnylphenyl)-
CID 176087
2,6,7-Trioxabicyclo(2.2.2)octane, 4-butyl-1-(4-ethynylphenyl)-
CID 3065692
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-methylpropyl)-
CID 3065693
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-pentyl-
CID 3065694
2,6,7-Trioxabicyclo(2.2.2)octane, 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-
CID 3065695
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-phenyl-
CID 3065696
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclobutyl-1-(4-ethynylphenyl)-
CID 3076493
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclopropyl-1-(4-ethynylphenyl)-
CID 3076495
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-
CID 3076499
Cyclohexaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-phenyl-1,3-propanediol
CID 175723

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19373386) is 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is C#CCCCCC12OCC(c3ccccc3)(CO1)CO2.
What is the InChIKey of 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is LRBLXDDHAILLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-3-4-8-11-17-18-12-16(13-19-17,14-20-17)15-9-6-5-7-10-15/h1,5-7,9-10H,3-4,8,11-14H2.
What are the key properties of 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 272.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).