6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C20H21Cl3O3 — CID 166626425

IUPAC6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H21Cl3O3/c1-10(15-2-3-16(21)19(23)18(15)22)17-9-24-20(26-25-17)13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,17H,1,4-9H2
InChIKeyQIBNUEGGHHXSNQ-UHFFFAOYSA-N
MW415.74 g/mol
LogP6.16
Rot. Bonds2

About 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 166626425) has the molecular formula C20H21Cl3O3 and a molecular weight of 415.74 g/mol. Its IUPAC name is 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID166626425
Molecular FormulaC20H21Cl3O3
Molecular Weight415.74 g/mol
Exact Mass414.06
IUPAC Name6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H21Cl3O3/c1-10(15-2-3-16(21)19(23)18(15)22)17-9-24-20(26-25-17)13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,17H,1,4-9H2
InChIKeyQIBNUEGGHHXSNQ-UHFFFAOYSA-N
XLogP6.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.74
LogP ≤ 56.16
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 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 166626425) is 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Cl)c(Cl)c1Cl)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is QIBNUEGGHHXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3O3/c1-10(15-2-3-16(21)19(23)18(15)22)17-9-24-20(26-25-17)13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,17H,1,4-9H2.
What are the key properties of 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 415.74 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3,4-trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 166626425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).