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

C20H23ClO3 — CID 15934397

IUPAC6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H23ClO3/c1-12(15-2-4-18(21)5-3-15)19-11-22-20(24-23-19)16-7-13-6-14(9-16)10-17(20)8-13/h2-5,13-14,16-17,19H,1,6-11H2
InChIKeyUPQRZVQQBQQHLC-UHFFFAOYSA-N
MW346.85 g/mol
LogP4.85
Rot. Bonds2

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

6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 15934397) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID15934397
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Cl)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H23ClO3/c1-12(15-2-4-18(21)5-3-15)19-11-22-20(24-23-19)16-7-13-6-14(9-16)10-17(20)8-13/h2-5,13-14,16-17,19H,1,6-11H2
InChIKeyUPQRZVQQBQQHLC-UHFFFAOYSA-N
XLogP4.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 54.85
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

CID 10317317
CID 10317317
6-[1-(2,3,4-Trichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166626425
6-[1-(3,4-Difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166628197
6-[1-(3,4-Dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166628500
6-[1-(2,4-Dichlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166630213
3-[1-(2,4-Dichlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166632143
6-[1-(2,4-Difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166632537
8-[1-(4-Chlorophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 9993849
3-[1-(4-Chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784681
6-(1-Phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 15934393
(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527232
1-(4-Chlorophenyl)-4-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylpent-4-en-1-ol
CID 9909212

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 15934397) is 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Cl)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is UPQRZVQQBQQHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-12(15-2-4-18(21)5-3-15)19-11-22-20(24-23-19)16-7-13-6-14(9-16)10-17(20)8-13/h2-5,13-14,16-17,19H,1,6-11H2.
What are the key properties of 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 346.85 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 15934397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).