6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]

C23H30O3 — CID 10237030

IUPAC6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]
SMILESC=C(c1ccc(C2CCCCC2)cc1)C1COC2(CC3CCC2C3)OO1
InChIInChI=1S/C23H30O3/c1-16(18-8-10-20(11-9-18)19-5-3-2-4-6-19)22-15-24-23(26-25-22)14-17-7-12-21(23)13-17/h8-11,17,19,21-22H,1-7,12-15H2
InChIKeyXEEKMPSYYWNDKS-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.61
Rot. Bonds3

About 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]

6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane] (PubChem CID 10237030) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]
PubChem CID10237030
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]
SMILESC=C(c1ccc(C2CCCCC2)cc1)C1COC2(CC3CCC2C3)OO1
InChIInChI=1S/C23H30O3/c1-16(18-8-10-20(11-9-18)19-5-3-2-4-6-19)22-15-24-23(26-25-22)14-17-7-12-21(23)13-17/h8-11,17,19,21-22H,1-7,12-15H2
InChIKeyXEEKMPSYYWNDKS-UHFFFAOYSA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.61
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-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane] (CID 10237030) is 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane] is C=C(c1ccc(C2CCCCC2)cc1)C1COC2(CC3CCC2C3)OO1.
What is the InChIKey of 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]?
The InChIKey is XEEKMPSYYWNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-16(18-8-10-20(11-9-18)19-5-3-2-4-6-19)22-15-24-23(26-25-22)14-17-7-12-21(23)13-17/h8-11,17,19,21-22H,1-7,12-15H2.
What are the key properties of 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane]?
6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane] has a molecular weight of 354.49 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-cyclohexylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 10237030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).