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

C26H27ClO3 — CID 10238034

IUPAC6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H27ClO3/c1-16(19-2-4-20(5-3-19)21-6-8-24(27)9-7-21)25-15-28-26(30-29-25)22-11-17-10-18(13-22)14-23(26)12-17/h2-9,17-18,22-23,25H,1,10-15H2
InChIKeyFVJJMESSDOOTFE-UHFFFAOYSA-N
MW422.95 g/mol
LogP6.52
Rot. Bonds3

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

6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 10238034) has the molecular formula C26H27ClO3 and a molecular weight of 422.95 g/mol. Its IUPAC name is 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID10238034
Molecular FormulaC26H27ClO3
Molecular Weight422.95 g/mol
Exact Mass422.16
IUPAC Name6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H27ClO3/c1-16(19-2-4-20(5-3-19)21-6-8-24(27)9-7-21)25-15-28-26(30-29-25)22-11-17-10-18(13-22)14-23(26)12-17/h2-9,17-18,22-23,25H,1,10-15H2
InChIKeyFVJJMESSDOOTFE-UHFFFAOYSA-N
XLogP6.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 10238034) is 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is FVJJMESSDOOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO3/c1-16(19-2-4-20(5-3-19)21-6-8-24(27)9-7-21)25-15-28-26(30-29-25)22-11-17-10-18(13-22)14-23(26)12-17/h2-9,17-18,22-23,25H,1,10-15H2.
What are the key properties of 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 422.95 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(4-chlorophenyl)phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 10238034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).