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

C14H18O4 — CID 11161025

IUPAC9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCC1CCC2(CC1)OOC(c1ccccc1)OO2
InChIInChI=1S/C14H18O4/c1-11-7-9-14(10-8-11)17-15-13(16-18-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyBYLDZFVWUVPCSD-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.50
Rot. Bonds1

About 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane

9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane (PubChem CID 11161025) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
PubChem CID11161025
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCC1CCC2(CC1)OOC(c1ccccc1)OO2
InChIInChI=1S/C14H18O4/c1-11-7-9-14(10-8-11)17-15-13(16-18-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyBYLDZFVWUVPCSD-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The IUPAC name of 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane (CID 11161025) is 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane is CC1CCC2(CC1)OOC(c1ccccc1)OO2.
What is the InChIKey of 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The InChIKey is BYLDZFVWUVPCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-11-7-9-14(10-8-11)17-15-13(16-18-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane has a molecular weight of 250.29 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-phenyl-1,2,4,5-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 11161025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).