3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane

C32H38O7 — CID 25004123

IUPAC3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Oc2cccc(C(=C)C3COC4(CCCCC4)OO3)c2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C32H38O7/c1-23(29-21-33-31(38-36-29)16-5-3-6-17-31)25-12-14-27(15-13-25)35-28-11-9-10-26(20-28)24(2)30-22-34-32(39-37-30)18-7-4-8-19-32/h9-15,20,29-30H,1-8,16-19,21-22H2
InChIKeyJMCXAUIMHKVSCX-UHFFFAOYSA-N
MW534.65 g/mol
LogP7.52
Rot. Bonds6

About 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane

3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 25004123) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID25004123
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Name3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Oc2cccc(C(=C)C3COC4(CCCCC4)OO3)c2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C32H38O7/c1-23(29-21-33-31(38-36-29)16-5-3-6-17-31)25-12-14-27(15-13-25)35-28-11-9-10-26(20-28)24(2)30-22-34-32(39-37-30)18-7-4-8-19-32/h9-15,20,29-30H,1-8,16-19,21-22H2
InChIKeyJMCXAUIMHKVSCX-UHFFFAOYSA-N
XLogP7.52
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 25004123) is 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Oc2cccc(C(=C)C3COC4(CCCCC4)OO3)c2)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is JMCXAUIMHKVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O7/c1-23(29-21-33-31(38-36-29)16-5-3-6-17-31)25-12-14-27(15-13-25)35-28-11-9-10-26(20-28)24(2)30-22-34-32(39-37-30)18-7-4-8-19-32/h9-15,20,29-30H,1-8,16-19,21-22H2.
What are the key properties of 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 534.65 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 25004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).