1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane

C11H12O3 — CID 12528114

IUPAC1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane
SMILESc1ccc(C23CCCC(OO2)O3)cc1
InChIInChI=1S/C11H12O3/c1-2-5-9(6-3-1)11-8-4-7-10(12-11)13-14-11/h1-3,5-6,10H,4,7-8H2
InChIKeyAIJQQAYDNHMZAD-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.33
Rot. Bonds1

About 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane

1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane (PubChem CID 12528114) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane
PubChem CID12528114
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane
SMILESc1ccc(C23CCCC(OO2)O3)cc1
InChIInChI=1S/C11H12O3/c1-2-5-9(6-3-1)11-8-4-7-10(12-11)13-14-11/h1-3,5-6,10H,4,7-8H2
InChIKeyAIJQQAYDNHMZAD-UHFFFAOYSA-N
XLogP2.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,7R)-4-cyclohexyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
CID 129396252
(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
CID 129384345
5,7-dimethyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octane
CID 14545113
(1S,9R)-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 101035570
trimethyl-(6-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl)silane
CID 12510725
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265684
3,3,7-trimethyl-7-phenyldioxepane
CID 12716602
cis-(1R,2S)-2-amino-1-phenylcyclopentan-1-ol
CID 92978161
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
copper(1+);5-methanidyl-2,2-diphenyloxolane;phosphane
CID 155934131
(2R)-2-iodo-1-phenylcyclopentan-1-amine
CID 54205127
(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole
CID 135044453

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane (CID 12528114) is 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane is c1ccc(C23CCCC(OO2)O3)cc1.
What is the InChIKey of 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane?
The InChIKey is AIJQQAYDNHMZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-5-9(6-3-1)11-8-4-7-10(12-11)13-14-11/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane?
1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane has a molecular weight of 192.21 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 12528114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).