(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C22H22Br2O3 — CID 71527234

IUPAC(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H22Br2O3/c1-15(16-5-9-18(23)10-6-16)20-21(17-7-11-19(24)12-8-17)25-22(27-26-20)13-3-2-4-14-22/h5-12,20-21H,1-4,13-14H2/t20-,21-/m1/s1
InChIKeyYGTZGGGBCATMFQ-NHCUHLMSSA-N
MW494.22 g/mol
LogP6.97
Rot. Bonds3

About (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane

(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 71527234) has the molecular formula C22H22Br2O3 and a molecular weight of 494.22 g/mol. Its IUPAC name is (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID71527234
Molecular FormulaC22H22Br2O3
Molecular Weight494.22 g/mol
Exact Mass491.99
IUPAC Name(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H22Br2O3/c1-15(16-5-9-18(23)10-6-16)20-21(17-7-11-19(24)12-8-17)25-22(27-26-20)13-3-2-4-14-22/h5-12,20-21H,1-4,13-14H2/t20-,21-/m1/s1
InChIKeyYGTZGGGBCATMFQ-NHCUHLMSSA-N
XLogP6.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 71527114
(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
CID 71527231
(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527233
(3R,4R)-4-(4-fluorophenyl)-3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527235
(5R,6R)-5-(4-bromophenyl)-6-[1-(4-bromophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 71527349
2-[(Z)-2-(2-bromophenyl)ethenyl]-2-phenyl-1,3-dioxolane
CID 54611351
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
CID 139242345
2-(4-Bromophenyl)-2-phenyl-1,3-dioxolane
CID 3847523
2-(3-Bromophenyl)-2-phenyl-1,3-dioxolane
CID 10709691
(2R,3S)-2,3-bis(4-bromophenyl)oxirane
CID 15981835
4-(3-Benzyloxypropyl)bromobenzene
CID 21909326
3,6-Bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
CID 62705205

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 71527234) is (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is YGTZGGGBCATMFQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22Br2O3/c1-15(16-5-9-18(23)10-6-16)20-21(17-7-11-19(24)12-8-17)25-22(27-26-20)13-3-2-4-14-22/h5-12,20-21H,1-4,13-14H2/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
(3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 494.22 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-bromophenyl)-3-[1-(4-bromophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 71527234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).