(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane

C22H24O3 — CID 71527231

IUPAC(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccccc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c1-17(18-11-5-2-6-12-18)20-21(19-13-7-3-8-14-19)23-22(25-24-20)15-9-4-10-16-22/h2-3,5-8,11-14,20-21H,1,4,9-10,15-16H2/t20-,21-/m1/s1
InChIKeyAXAHHKKSLUZUOD-NHCUHLMSSA-N
MW336.43 g/mol
LogP5.45
Rot. Bonds3

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

(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 71527231) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
PubChem CID71527231
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccccc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c1-17(18-11-5-2-6-12-18)20-21(19-13-7-3-8-14-19)23-22(25-24-20)15-9-4-10-16-22/h2-3,5-8,11-14,20-21H,1,4,9-10,15-16H2/t20-,21-/m1/s1
InChIKeyAXAHHKKSLUZUOD-NHCUHLMSSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.45
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-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane (CID 71527231) is (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccccc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is AXAHHKKSLUZUOD-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H24O3/c1-17(18-11-5-2-6-12-18)20-21(19-13-7-3-8-14-19)23-22(25-24-20)15-9-4-10-16-22/h2-3,5-8,11-14,20-21H,1,4,9-10,15-16H2/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane?
(3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 336.43 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-phenyl-3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 71527231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).