6-[1-[4-[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 25003776

IUPAC6-[1-[4-[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(Oc2ccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-13-25-11-26(15-31)16-32(39)14-25)29-3-7-35(8-4-29)43-36-9-5-30(6-10-36)24(2)38-22-42-40(47-45-38)33-17-27-12-28(19-33)20-34(40)18-27/h3-10,25-28,31-34,37-38H,1-2,11-22H2
InChIKeyRZLJLJBEMWGLJD-UHFFFAOYSA-N
MW638.80 g/mol
LogP8.50
Rot. Bonds6

About 6-[1-[4-[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-[4-[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 25003776) has the molecular formula C40H46O7 and a molecular weight of 638.80 g/mol. Its IUPAC name is 6-[1-[4-[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-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID25003776
Molecular FormulaC40H46O7
Molecular Weight638.80 g/mol
Exact Mass638.32
IUPAC Name6-[1-[4-[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(Oc2ccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-13-25-11-26(15-31)16-32(39)14-25)29-3-7-35(8-4-29)43-36-9-5-30(6-10-36)24(2)38-22-42-40(47-45-38)33-17-27-12-28(19-33)20-34(40)18-27/h3-10,25-28,31-34,37-38H,1-2,11-22H2
InChIKeyRZLJLJBEMWGLJD-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-[4-[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-[4-[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-[4-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]phenyl]ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 25003776) is 6-[1-[4-[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-[4-[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-[4-[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(Oc2ccc(C(=C)C3COC4(OO3)C3CC5CC(C3)CC4C5)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[1-[4-[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 RZLJLJBEMWGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O7/c1-23(37-21-41-39(46-44-37)31-13-25-11-26(15-31)16-32(39)14-25)29-3-7-35(8-4-29)43-36-9-5-30(6-10-36)24(2)38-22-42-40(47-45-38)33-17-27-12-28(19-33)20-34(40)18-27/h3-10,25-28,31-34,37-38H,1-2,11-22H2.
What are the key properties of 6-[1-[4-[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-[4-[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-[4-[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 25003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).