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

C26H26F2O3 — CID 71527471

IUPAC(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(F)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(F)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26F2O3/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
InChIKeyGQDUKKXEJGTLEP-ILBHZYPYSA-N
MW424.49 g/mol
LogP6.22
Rot. Bonds3

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

(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 71527471) has the molecular formula C26H26F2O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID71527471
Molecular FormulaC26H26F2O3
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(F)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(F)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26F2O3/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
InChIKeyGQDUKKXEJGTLEP-ILBHZYPYSA-N
XLogP6.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.22
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 (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 71527471) is (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(F)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(F)cc1)C1CC3CC(C1)CC2C3.
What is the InChIKey of (5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is GQDUKKXEJGTLEP-ILBHZYPYSA-N. The full InChI is InChI=1S/C26H26F2O3/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-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
(5R,6R)-5-(4-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 424.49 g/mol, XLogP of 6.22, 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-fluorophenyl)-6-[1-(4-fluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 71527471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).