8,9,10-trioxabicyclo[5.2.1]decane

C7H12O3 — CID 100928486

IUPAC8,9,10-trioxabicyclo[5.2.1]decane
SMILESC1CCC2OOC(CC1)O2
InChIInChI=1S/C7H12O3/c1-2-4-6-8-7(5-3-1)10-9-6/h6-7H,1-5H2
InChIKeyXCMLRNNNIWVHJV-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.58
Rot. Bonds

About 8,9,10-trioxabicyclo[5.2.1]decane

8,9,10-trioxabicyclo[5.2.1]decane (PubChem CID 100928486) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 8,9,10-trioxabicyclo[5.2.1]decane.

Molecular Properties

Compound Name8,9,10-trioxabicyclo[5.2.1]decane
PubChem CID100928486
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name8,9,10-trioxabicyclo[5.2.1]decane
SMILESC1CCC2OOC(CC1)O2
InChIInChI=1S/C7H12O3/c1-2-4-6-8-7(5-3-1)10-9-6/h6-7H,1-5H2
InChIKeyXCMLRNNNIWVHJV-UHFFFAOYSA-N
XLogP1.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.58
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

(1S,7S)-8,9,11,12-tetraoxabicyclo[5.4.1]dodecane
CID 10559135
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
10-oxabicyclo[5.2.1]decane
CID 118210101
(2S,3R)-2,3-dicyclohexyloxirane
CID 169013366
CID 174914977
CID 174914977
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
2-propan-2-yl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 177293546
di(cyclohexadecyl)methylcyclohexadecane
CID 175406938
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678

Frequently Asked Questions

What is the IUPAC name of 8,9,10-trioxabicyclo[5.2.1]decane?
The IUPAC name of 8,9,10-trioxabicyclo[5.2.1]decane (CID 100928486) is 8,9,10-trioxabicyclo[5.2.1]decane.
What is the SMILES notation for 8,9,10-trioxabicyclo[5.2.1]decane?
The canonical SMILES for 8,9,10-trioxabicyclo[5.2.1]decane is C1CCC2OOC(CC1)O2.
What is the InChIKey of 8,9,10-trioxabicyclo[5.2.1]decane?
The InChIKey is XCMLRNNNIWVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-4-6-8-7(5-3-1)10-9-6/h6-7H,1-5H2.
What are the key properties of 8,9,10-trioxabicyclo[5.2.1]decane?
8,9,10-trioxabicyclo[5.2.1]decane has a molecular weight of 144.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,10-trioxabicyclo[5.2.1]decane is sourced from PubChem (CID 100928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).