3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane

C16H28O5 — CID 10590344

IUPAC3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane
SMILESCC(C)(C)C1OCC2(CO1)OC21COC(C(C)(C)C)OC1
InChIInChI=1S/C16H28O5/c1-13(2,3)11-17-7-15(8-18-11)16(21-15)9-19-12(20-10-16)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXMTRTIYBTMHEET-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.33
Rot. Bonds

About 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane

3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane (PubChem CID 10590344) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane.

Molecular Properties

Compound Name3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane
PubChem CID10590344
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane
SMILESCC(C)(C)C1OCC2(CO1)OC21COC(C(C)(C)C)OC1
InChIInChI=1S/C16H28O5/c1-13(2,3)11-17-7-15(8-18-11)16(21-15)9-19-12(20-10-16)14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyXMTRTIYBTMHEET-UHFFFAOYSA-N
XLogP2.33
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane?
The IUPAC name of 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane (CID 10590344) is 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane.
What is the SMILES notation for 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane?
The canonical SMILES for 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane is CC(C)(C)C1OCC2(CO1)OC21COC(C(C)(C)C)OC1.
What is the InChIKey of 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane?
The InChIKey is XMTRTIYBTMHEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-13(2,3)11-17-7-15(8-18-11)16(21-15)9-19-12(20-10-16)14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane?
3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane has a molecular weight of 300.40 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane is sourced from PubChem (CID 10590344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).