3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane

C12H18O3 — CID 131717637

IUPAC3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane
SMILESC1CC2CCC1C1OC1COCC1OC21
InChIInChI=1S/C12H18O3/c1-2-8-4-3-7(1)11-9(14-11)5-13-6-10-12(8)15-10/h7-12H,1-6H2
InChIKeyHRHHFLISYUFQLA-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.36
Rot. Bonds

About 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane

3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane (PubChem CID 131717637) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane.

Molecular Properties

Compound Name3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane
PubChem CID131717637
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane
SMILESC1CC2CCC1C1OC1COCC1OC21
InChIInChI=1S/C12H18O3/c1-2-8-4-3-7(1)11-9(14-11)5-13-6-10-12(8)15-10/h7-12H,1-6H2
InChIKeyHRHHFLISYUFQLA-UHFFFAOYSA-N
XLogP1.36
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane?
The IUPAC name of 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane (CID 131717637) is 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane.
What is the SMILES notation for 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane?
The canonical SMILES for 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane is C1CC2CCC1C1OC1COCC1OC21.
What is the InChIKey of 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane?
The InChIKey is HRHHFLISYUFQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-8-4-3-7(1)11-9(14-11)5-13-6-10-12(8)15-10/h7-12H,1-6H2.
What are the key properties of 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane?
3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane has a molecular weight of 210.27 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trioxatetracyclo[9.2.2.02,4.08,10]pentadecane is sourced from PubChem (CID 131717637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).