3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane

C13H16O4 — CID 10847398

IUPAC3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESc1ccc(C2OOC3(CCCCC3)OO2)cc1
InChIInChI=1S/C13H16O4/c1-3-7-11(8-4-1)12-14-16-13(17-15-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyVXYLOOKQIGPECP-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.26
Rot. Bonds1

About 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane

3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane (PubChem CID 10847398) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
PubChem CID10847398
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESc1ccc(C2OOC3(CCCCC3)OO2)cc1
InChIInChI=1S/C13H16O4/c1-3-7-11(8-4-1)12-14-16-13(17-15-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyVXYLOOKQIGPECP-UHFFFAOYSA-N
XLogP3.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
CID 11161025
5a-hydroperoxy-9a-methyl-3-phenyl-6,7,8,9-tetrahydrobenzo[f][1,2,4,5]tetraoxepine
CID 10755319
5-phenyltetraoxolane
CID 102034769
2-phenyl-1,3-dioxonane
CID 70602118
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
(2S)-2-phenyl-1-oxaspiro[4.5]decan-4-one
CID 7070990
2-(3-oxo-1-phenyl-2-azaspiro[3.5]nonan-2-yl)-1-phenyl-2-azaspiro[3.5]nonan-3-one
CID 4267359
(10R,13R,14S)-13-hydroxy-10,14-diphenyl-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 102573459
N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide
CID 142907510
spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
3-phenyl-1-oxa-4-thiaspiro[4.5]decane
CID 13448917
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane (CID 10847398) is 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane is c1ccc(C2OOC3(CCCCC3)OO2)cc1.
What is the InChIKey of 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The InChIKey is VXYLOOKQIGPECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-7-11(8-4-1)12-14-16-13(17-15-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane has a molecular weight of 236.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 10847398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).