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

C21H26O3 — CID 46210944

IUPAC6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(/C=C\c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H26O3/c1-20(8-7-15-5-3-2-4-6-15)14-22-21(24-23-20)18-10-16-9-17(12-18)13-19(21)11-16/h2-8,16-19H,9-14H2,1H3/b8-7-
InChIKeyQNNYKZVWFRANCG-FPLPWBNLSA-N
MW326.44 g/mol
LogP4.59
Rot. Bonds2

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

6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 46210944) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID46210944
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(/C=C\c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H26O3/c1-20(8-7-15-5-3-2-4-6-15)14-22-21(24-23-20)18-10-16-9-17(12-18)13-19(21)11-16/h2-8,16-19H,9-14H2,1H3/b8-7-
InChIKeyQNNYKZVWFRANCG-FPLPWBNLSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] with MolForge

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Related Compounds

3-ethenyl-6-methyl-3-(3-methylcyclohexyl)-6-[(E)-2-phenylethenyl]-1,2,4-trioxane
CID 143180558
2-methyl-2-(2-phenylethenyl)-1,4-dioxane
CID 57070203
(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 45269383
2-methyl-2-[(E)-2-phenylethenyl]-1,3-oxathiolane
CID 11469817
1,7-dimethyl-7-(2-phenylethenyl)bicyclo[2.2.1]heptane
CID 161422444
6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
4,4-dimethyl-2-[(E)-2-phenylethenyl]-5H-1,3-oxazole
CID 6311587
1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane
CID 90723317
1-(2-phenylethenoxy)adamantane
CID 67017511
1,2,5-trimethyl-3-phenyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 67894839
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 46210944) is 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is CC1(/C=C\c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is QNNYKZVWFRANCG-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(8-7-15-5-3-2-4-6-15)14-22-21(24-23-20)18-10-16-9-17(12-18)13-19(21)11-16/h2-8,16-19H,9-14H2,1H3/b8-7-.
What are the key properties of 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 326.44 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[(Z)-2-phenylethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 46210944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).