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

C26H26Br2O3 — CID 71527349

IUPAC(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(Br)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26Br2O3/c1-15(18-2-6-22(27)7-3-18)24-25(19-4-8-23(28)9-5-19)29-26(31-30-24)20-11-16-10-17(13-20)14-21(26)12-16/h2-9,16-17,20-21,24-25H,1,10-14H2/t16?,17?,20?,21?,24-,25-,26?/m1/s1
InChIKeyIBVQTDSVKZJUMX-ILBHZYPYSA-N
MW546.30 g/mol
LogP7.47
Rot. Bonds3

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

(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 71527349) has the molecular formula C26H26Br2O3 and a molecular weight of 546.30 g/mol. Its IUPAC name is (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID71527349
Molecular FormulaC26H26Br2O3
Molecular Weight546.30 g/mol
Exact Mass544.02
IUPAC Name(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(Br)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26Br2O3/c1-15(18-2-6-22(27)7-3-18)24-25(19-4-8-23(28)9-5-19)29-26(31-30-24)20-11-16-10-17(13-20)14-21(26)12-16/h2-9,16-17,20-21,24-25H,1,10-14H2/t16?,17?,20?,21?,24-,25-,26?/m1/s1
InChIKeyIBVQTDSVKZJUMX-ILBHZYPYSA-N
XLogP7.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.30
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)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

Related Compounds

(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 45270210
(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 71527114
(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527234
(5R,6R)-5-phenyl-6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 71527345
(5R,6R)-5-(4-methylphenyl)-6-[1-(4-methylphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 71527347
(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 71527471
2,5-Bis(4-bromophenyl)-2,5-diethoxy-1,4-dioxane
CID 91989025
3,4-Bis-(p-bromophenyl)-2,5-epidioxy-2,5-dihydro-2,5-diphenylfuran
CID 129671331
trans-5-(4-Bromobenzyl)-4-(2-bromophenyl)-1,3-dioxane
CID 171383638
3-[1-[4-(4-Bromophenyl)phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 10287771
4-Bromo-phenylbenzyl ether
CID 15555313
Bis[2-(4-bromophenyl)-1,2-diphenylethyl] carbonate
CID 57033779

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 71527349) is (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Br)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(Br)cc1)C1CC3CC(C1)CC2C3.
What is the InChIKey of (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is IBVQTDSVKZJUMX-ILBHZYPYSA-N. The full InChI is InChI=1S/C26H26Br2O3/c1-15(18-2-6-22(27)7-3-18)24-25(19-4-8-23(28)9-5-19)29-26(31-30-24)20-11-16-10-17(13-20)14-21(26)12-16/h2-9,16-17,20-21,24-25H,1,10-14H2/t16?,17?,20?,21?,24-,25-,26?/m1/s1.
What are the key properties of (5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 546.30 g/mol, XLogP of 7.47, 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-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 71527349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).