6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C46H50O8 — CID 25003778

IUPAC6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C4COC5(OO4)C4CC6CC(C4)CC5C6)cc3)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C46H50O8/c1-27(43-25-47-45(53-51-43)35-17-29-15-30(19-35)20-36(45)18-29)33-3-7-39(8-4-33)49-41-11-13-42(14-12-41)50-40-9-5-34(6-10-40)28(2)44-26-48-46(54-52-44)37-21-31-16-32(23-37)24-38(46)22-31/h3-14,29-32,35-38,43-44H,1-2,15-26H2
InChIKeyPQQYBUKYBWQPKG-UHFFFAOYSA-N
MW730.90 g/mol
LogP10.30
Rot. Bonds8

About 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 25003778) has the molecular formula C46H50O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID25003778
Molecular FormulaC46H50O8
Molecular Weight730.90 g/mol
Exact Mass730.35
IUPAC Name6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C4COC5(OO4)C4CC6CC(C4)CC5C6)cc3)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C46H50O8/c1-27(43-25-47-45(53-51-43)35-17-29-15-30(19-35)20-36(45)18-29)33-3-7-39(8-4-33)49-41-11-13-42(14-12-41)50-40-9-5-34(6-10-40)28(2)44-26-48-46(54-52-44)37-21-31-16-32(23-37)24-38(46)22-31/h3-14,29-32,35-38,43-44H,1-2,15-26H2
InChIKeyPQQYBUKYBWQPKG-UHFFFAOYSA-N
XLogP10.30
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 25003778) is 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C4COC5(OO4)C4CC6CC(C4)CC5C6)cc3)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is PQQYBUKYBWQPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O8/c1-27(43-25-47-45(53-51-43)35-17-29-15-30(19-35)20-36(45)18-29)33-3-7-39(8-4-33)49-41-11-13-42(14-12-41)50-40-9-5-34(6-10-40)28(2)44-26-48-46(54-52-44)37-21-31-16-32(23-37)24-38(46)22-31/h3-14,29-32,35-38,43-44H,1-2,15-26H2.
What are the key properties of 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 730.90 g/mol, XLogP of 10.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 25003778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).