3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane

C17H22O3 — CID 57407516

IUPAC3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane
SMILESc1ccc(C2CCC3(CCC4(CC3)OCCO4)O2)cc1
InChIInChI=1S/C17H22O3/c1-2-4-14(5-3-1)15-6-7-16(20-15)8-10-17(11-9-16)18-12-13-19-17/h1-5,15H,6-13H2
InChIKeyMKHDGBHNVVGHRH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.59
Rot. Bonds1

About 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane

3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane (PubChem CID 57407516) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane.

Molecular Properties

Compound Name3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane
PubChem CID57407516
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane
SMILESc1ccc(C2CCC3(CCC4(CC3)OCCO4)O2)cc1
InChIInChI=1S/C17H22O3/c1-2-4-14(5-3-1)15-6-7-16(20-15)8-10-17(11-9-16)18-12-13-19-17/h1-5,15H,6-13H2
InChIKeyMKHDGBHNVVGHRH-UHFFFAOYSA-N
XLogP3.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane?
The IUPAC name of 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane (CID 57407516) is 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane.
What is the SMILES notation for 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane?
The canonical SMILES for 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane is c1ccc(C2CCC3(CCC4(CC3)OCCO4)O2)cc1.
What is the InChIKey of 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane?
The InChIKey is MKHDGBHNVVGHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-4-14(5-3-1)15-6-7-16(20-15)8-10-17(11-9-16)18-12-13-19-17/h1-5,15H,6-13H2.
What are the key properties of 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane?
3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane has a molecular weight of 274.36 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4,9,12-trioxadispiro[4.2.48.25]tetradecane is sourced from PubChem (CID 57407516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).