8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

C15H15Cl3O3 — CID 166625892

IUPAC8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCC2)OO1
InChIInChI=1S/C15H15Cl3O3/c1-9(10-4-5-11(16)14(18)13(10)17)12-8-19-15(21-20-12)6-2-3-7-15/h4-5,12H,1-3,6-8H2
InChIKeyUKPKVEUAPAXRPU-UHFFFAOYSA-N
MW349.64 g/mol
LogP5.28
Rot. Bonds2

About 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (PubChem CID 166625892) has the molecular formula C15H15Cl3O3 and a molecular weight of 349.64 g/mol. Its IUPAC name is 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
PubChem CID166625892
Molecular FormulaC15H15Cl3O3
Molecular Weight349.64 g/mol
Exact Mass348.01
IUPAC Name8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCC2)OO1
InChIInChI=1S/C15H15Cl3O3/c1-9(10-4-5-11(16)14(18)13(10)17)12-8-19-15(21-20-12)6-2-3-7-15/h4-5,12H,1-3,6-8H2
InChIKeyUKPKVEUAPAXRPU-UHFFFAOYSA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.64
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (CID 166625892) is 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is C=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(CCCC2)OO1.
What is the InChIKey of 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is UKPKVEUAPAXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3O3/c1-9(10-4-5-11(16)14(18)13(10)17)12-8-19-15(21-20-12)6-2-3-7-15/h4-5,12H,1-3,6-8H2.
What are the key properties of 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 349.64 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,3,4-trichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 166625892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).