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

C40H46O7 — CID 25003777

IUPAC6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Oc2cccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)c2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-12-25-10-26(14-31)15-32(39)13-25)29-6-8-35(9-7-29)43-36-5-3-4-30(20-36)24(2)38-22-42-40(47-45-38)33-16-27-11-28(18-33)19-34(40)17-27/h3-9,20,25-28,31-34,37-38H,1-2,10-19,21-22H2
InChIKeyNQUDDQHPNPZEJF-UHFFFAOYSA-N
MW638.80 g/mol
LogP8.50
Rot. Bonds6

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

6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 25003777) has the molecular formula C40H46O7 and a molecular weight of 638.80 g/mol. Its IUPAC name is 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID25003777
Molecular FormulaC40H46O7
Molecular Weight638.80 g/mol
Exact Mass638.32
IUPAC Name6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(Oc2cccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)c2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-12-25-10-26(14-31)15-32(39)13-25)29-6-8-35(9-7-29)43-36-5-3-4-30(20-36)24(2)38-22-42-40(47-45-38)33-16-27-11-28(18-33)19-34(40)17-27/h3-9,20,25-28,31-34,37-38H,1-2,10-19,21-22H2
InChIKeyNQUDDQHPNPZEJF-UHFFFAOYSA-N
XLogP8.50
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)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-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 25003777) is 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(Oc2cccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)c2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is NQUDDQHPNPZEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-12-25-10-26(14-31)15-32(39)13-25)29-6-8-35(9-7-29)43-36-5-3-4-30(20-36)24(2)38-22-42-40(47-45-38)33-16-27-11-28(18-33)19-34(40)17-27/h3-9,20,25-28,31-34,37-38H,1-2,10-19,21-22H2.
What are the key properties of 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 638.80 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 25003777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).