(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C28H32O3 — CID 71527347

IUPAC(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(C)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C28H32O3/c1-17-4-8-22(9-5-17)19(3)26-27(23-10-6-18(2)7-11-23)29-28(31-30-26)24-13-20-12-21(15-24)16-25(28)14-20/h4-11,20-21,24-27H,3,12-16H2,1-2H3/t20?,21?,24?,25?,26-,27-,28?/m1/s1
InChIKeyXDGIDQNTGOFDKN-MPVIVDGXSA-N
MW416.56 g/mol
LogP6.56
Rot. Bonds3

About (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 71527347) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID71527347
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(C)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C28H32O3/c1-17-4-8-22(9-5-17)19(3)26-27(23-10-6-18(2)7-11-23)29-28(31-30-26)24-13-20-12-21(15-24)16-25(28)14-20/h4-11,20-21,24-27H,3,12-16H2,1-2H3/t20?,21?,24?,25?,26-,27-,28?/m1/s1
InChIKeyXDGIDQNTGOFDKN-MPVIVDGXSA-N
XLogP6.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 71527347) is (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(C)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(C)cc1)C1CC3CC(C1)CC2C3.
What is the InChIKey of (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is XDGIDQNTGOFDKN-MPVIVDGXSA-N. The full InChI is InChI=1S/C28H32O3/c1-17-4-8-22(9-5-17)19(3)26-27(23-10-6-18(2)7-11-23)29-28(31-30-26)24-13-20-12-21(15-24)16-25(28)14-20/h4-11,20-21,24-27H,3,12-16H2,1-2H3/t20?,21?,24?,25?,26-,27-,28?/m1/s1.
What are the key properties of (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 416.56 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 71527347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).