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

C20H24O3 — CID 15934393

IUPAC6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccccc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H24O3/c1-13(16-5-3-2-4-6-16)19-12-21-20(23-22-19)17-8-14-7-15(10-17)11-18(20)9-14/h2-6,14-15,17-19H,1,7-12H2
InChIKeyYZVZZEPEBQFDHM-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.20
Rot. Bonds2

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

6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 15934393) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID15934393
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccccc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H24O3/c1-13(16-5-3-2-4-6-16)19-12-21-20(23-22-19)17-8-14-7-15(10-17)11-18(20)9-14/h2-6,14-15,17-19H,1,7-12H2
InChIKeyYZVZZEPEBQFDHM-UHFFFAOYSA-N
XLogP4.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.20
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-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane] (CID 15934393) is 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccccc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is YZVZZEPEBQFDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-13(16-5-3-2-4-6-16)19-12-21-20(23-22-19)17-8-14-7-15(10-17)11-18(20)9-14/h2-6,14-15,17-19H,1,7-12H2.
What are the key properties of 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 312.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 15934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).