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

C24H28O3 — CID 71527233

IUPAC(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O3/c1-17-7-11-20(12-8-17)19(3)22-23(21-13-9-18(2)10-14-21)25-24(27-26-22)15-5-4-6-16-24/h7-14,22-23H,3-6,15-16H2,1-2H3/t22-,23-/m1/s1
InChIKeyIZBLOAQABROFBS-DHIUTWEWSA-N
MW364.49 g/mol
LogP6.07
Rot. Bonds3

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

(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 71527233) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID71527233
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(C)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O3/c1-17-7-11-20(12-8-17)19(3)22-23(21-13-9-18(2)10-14-21)25-24(27-26-22)15-5-4-6-16-24/h7-14,22-23H,3-6,15-16H2,1-2H3/t22-,23-/m1/s1
InChIKeyIZBLOAQABROFBS-DHIUTWEWSA-N
XLogP6.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.07
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-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 71527233) is (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(C)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is IZBLOAQABROFBS-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H28O3/c1-17-7-11-20(12-8-17)19(3)22-23(21-13-9-18(2)10-14-21)25-24(27-26-22)15-5-4-6-16-24/h7-14,22-23H,3-6,15-16H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 364.49 g/mol, XLogP of 6.07, 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-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 71527233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).