2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane

C9H12O3 — CID 165154842

IUPAC2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane
SMILESC1OC12CC1(CO1)CC1(CO1)C2
InChIInChI=1S/C9H12O3/c1-7(4-10-7)2-9(6-12-9)3-8(1)5-11-8/h1-6H2
InChIKeyUBAFTBAVENGPRA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.48
Rot. Bonds

About 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane

2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane (PubChem CID 165154842) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane.

Molecular Properties

Compound Name2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane
PubChem CID165154842
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane
SMILESC1OC12CC1(CO1)CC1(CO1)C2
InChIInChI=1S/C9H12O3/c1-7(4-10-7)2-9(6-12-9)3-8(1)5-11-8/h1-6H2
InChIKeyUBAFTBAVENGPRA-UHFFFAOYSA-N
XLogP0.48
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.48
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 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane?
The IUPAC name of 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane (CID 165154842) is 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane.
What is the SMILES notation for 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane?
The canonical SMILES for 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane is C1OC12CC1(CO1)CC1(CO1)C2.
What is the InChIKey of 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane?
The InChIKey is UBAFTBAVENGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(4-10-7)2-9(6-12-9)3-8(1)5-11-8/h1-6H2.
What are the key properties of 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane?
2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane has a molecular weight of 168.19 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,11-trioxatrispiro[2.1.25.1.29.13]dodecane is sourced from PubChem (CID 165154842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).