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

C20H22Cl2O3 — CID 166628500

IUPAC6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)c(Cl)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H22Cl2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2
InChIKeyDNHOFFFVJLINKD-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.51
Rot. Bonds2

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

6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 166628500) has the molecular formula C20H22Cl2O3 and a molecular weight of 381.30 g/mol. Its IUPAC name is 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID166628500
Molecular FormulaC20H22Cl2O3
Molecular Weight381.30 g/mol
Exact Mass380.09
IUPAC Name6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)c(Cl)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H22Cl2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2
InChIKeyDNHOFFFVJLINKD-UHFFFAOYSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(2,3,4-Trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166626425
6-[1-(2,4-Dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166630213
3-[1-(2,3,4-Trichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166630715
8-[1-(3,4-Dichlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 166631518
6-[1-(3,4-Dichlorophenyl)ethenyl]-3,3-dimethyl-1,2,4-trioxane
CID 166630829
3-[1-(3,4-Dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166631375
6-[1-(4-Chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 15934397
1-(4-Chlorophenyl)-4-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylpent-4-en-1-ol
CID 9909212
7-[1-(4-Chlorophenyl)ethenyl]spiro[1,2,4-trioxepane-3,2'-adamantane]
CID 44452655
(5R,6R)-5-(4-chlorophenyl)-6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 71527346
3-[1-(4-Chlorophenyl)ethenyl]-9-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 21037418
6-[1-[4-(4-Chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 10238034

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 166628500) is 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Cl)c(Cl)c1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is DNHOFFFVJLINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O3/c1-11(14-2-3-17(21)18(22)9-14)19-10-23-20(25-24-19)15-5-12-4-13(7-15)8-16(20)6-12/h2-3,9,12-13,15-16,19H,1,4-8,10H2.
What are the key properties of 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 381.30 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 166628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).