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

C22H22Cl2O3 — CID 71527232

IUPAC(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2O3/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
InChIKeyLBAHYNBUTSCUKE-NHCUHLMSSA-N
MW405.32 g/mol
LogP6.76
Rot. Bonds3

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

(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 71527232) has the molecular formula C22H22Cl2O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID71527232
Molecular FormulaC22H22Cl2O3
Molecular Weight405.32 g/mol
Exact Mass404.09
IUPAC Name(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Cl)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2O3/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
InChIKeyLBAHYNBUTSCUKE-NHCUHLMSSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 56.76
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 (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 71527232) is (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Cl)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is LBAHYNBUTSCUKE-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22Cl2O3/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-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
(3R,4R)-4-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 405.32 g/mol, XLogP of 6.76, 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-chlorophenyl)-3-[1-(4-chlorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 71527232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).