4-(1H-inden-1-yl)trioxane

C12H12O3 — CID 154398872

IUPAC4-(1H-inden-1-yl)trioxane
SMILESC1=CC(C2CCOOO2)c2ccccc21
InChIInChI=1S/C12H12O3/c1-2-4-10-9(3-1)5-6-11(10)12-7-8-13-15-14-12/h1-6,11-12H,7-8H2
InChIKeyPXZBZCLSTCMYIT-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.45
Rot. Bonds1

About 4-(1H-inden-1-yl)trioxane

4-(1H-inden-1-yl)trioxane (PubChem CID 154398872) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-(1H-inden-1-yl)trioxane.

Molecular Properties

Compound Name4-(1H-inden-1-yl)trioxane
PubChem CID154398872
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-(1H-inden-1-yl)trioxane
SMILESC1=CC(C2CCOOO2)c2ccccc21
InChIInChI=1S/C12H12O3/c1-2-4-10-9(3-1)5-6-11(10)12-7-8-13-15-14-12/h1-6,11-12H,7-8H2
InChIKeyPXZBZCLSTCMYIT-UHFFFAOYSA-N
XLogP2.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.45
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

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1-cyclohexyl-1H-indene
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(2S)-2-(1H-inden-1-yl)cyclohexan-1-one
CID 90281446
1-(2,3,3a,4-tetrahydro-1H-inden-1-yl)-1H-indene
CID 141083969
CID 10809432
CID 10809432
CID 119077465
CID 119077465
cyclopenta-1,3-diene;dichlorozirconium;1-(1H-inden-1-yl)-1H-indene
CID 19077874
(3aR,9bR)-3a,9b-dihydrobenzo[g][1]benzothiole-3-carbaldehyde
CID 819886
(1R)-1-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1H-indene
CID 171370957
4a,10a-dihydrophenanthren-3-amine
CID 155032357
1H-inden-1-amine
CID 14298803
(2R)-1,2-dihydronaphthalen-2-ol
CID 12963098

Frequently Asked Questions

What is the IUPAC name of 4-(1H-inden-1-yl)trioxane?
The IUPAC name of 4-(1H-inden-1-yl)trioxane (CID 154398872) is 4-(1H-inden-1-yl)trioxane.
What is the SMILES notation for 4-(1H-inden-1-yl)trioxane?
The canonical SMILES for 4-(1H-inden-1-yl)trioxane is C1=CC(C2CCOOO2)c2ccccc21.
What is the InChIKey of 4-(1H-inden-1-yl)trioxane?
The InChIKey is PXZBZCLSTCMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-4-10-9(3-1)5-6-11(10)12-7-8-13-15-14-12/h1-6,11-12H,7-8H2.
What are the key properties of 4-(1H-inden-1-yl)trioxane?
4-(1H-inden-1-yl)trioxane has a molecular weight of 204.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-inden-1-yl)trioxane is sourced from PubChem (CID 154398872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).