2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane

C13H16O2 — CID 134899215

IUPAC2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane
SMILESc1ccc2c(c1)C[C@@H]2OC1CCCCO1
InChIInChI=1S/C13H16O2/c1-2-6-11-10(5-1)9-12(11)15-13-7-3-4-8-14-13/h1-2,5-6,12-13H,3-4,7-9H2/t12-,13?/m0/s1
InChIKeyHOZGPUHRYHNOQI-UEWDXFNNSA-N
MW204.27 g/mol
LogP2.83
Rot. Bonds2

About 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane

2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane (PubChem CID 134899215) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane.

Molecular Properties

Compound Name2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane
PubChem CID134899215
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane
SMILESc1ccc2c(c1)C[C@@H]2OC1CCCCO1
InChIInChI=1S/C13H16O2/c1-2-6-11-10(5-1)9-12(11)15-13-7-3-4-8-14-13/h1-2,5-6,12-13H,3-4,7-9H2/t12-,13?/m0/s1
InChIKeyHOZGPUHRYHNOQI-UEWDXFNNSA-N
XLogP2.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenyl-1,3-dioxane
CID 92840
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2-Phenyl-1,3-dioxane
CID 69874
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
1-Methoxy-3,4-dihydro-1H-2-benzopyran
CID 13607859
1,3-Dioxan-5-ol, 2-(methylphenyl)-(mixed isomers)
CID 3033606
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
1,3-Dioxane, 2,4,5-trimethyl-4-phenyl-
CID 162278
(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
CID 46229558
Spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
1-(Dimethoxymethyl)-2-methylbenzene
CID 13294514

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane?
The IUPAC name of 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane (CID 134899215) is 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane.
What is the SMILES notation for 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane?
The canonical SMILES for 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane is c1ccc2c(c1)C[C@@H]2OC1CCCCO1.
What is the InChIKey of 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane?
The InChIKey is HOZGPUHRYHNOQI-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-6-11-10(5-1)9-12(11)15-13-7-3-4-8-14-13/h1-2,5-6,12-13H,3-4,7-9H2/t12-,13?/m0/s1.
What are the key properties of 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane?
2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane has a molecular weight of 204.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]oxy]oxane is sourced from PubChem (CID 134899215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).