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

C54H60O12 — CID 25155053

IUPAC3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Oc2cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)c2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C54H60O12/c1-37(49-34-55-52(64-61-49)25-7-4-8-26-52)40-13-19-43(20-14-40)58-46-31-47(59-44-21-15-41(16-22-44)38(2)50-35-56-53(65-62-50)27-9-5-10-28-53)33-48(32-46)60-45-23-17-42(18-24-45)39(3)51-36-57-54(66-63-51)29-11-6-12-30-54/h13-24,31-33,49-51H,1-12,25-30,34-36H2
InChIKeyPRFCTVHQZMWKLO-UHFFFAOYSA-N
MW901.06 g/mol
LogP13.13
Rot. Bonds12

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

3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 25155053) has the molecular formula C54H60O12 and a molecular weight of 901.06 g/mol. Its IUPAC name is 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
PubChem CID25155053
Molecular FormulaC54H60O12
Molecular Weight901.06 g/mol
Exact Mass900.41
IUPAC Name3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane
SMILESC=C(c1ccc(Oc2cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)c2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C54H60O12/c1-37(49-34-55-52(64-61-49)25-7-4-8-26-52)40-13-19-43(20-14-40)58-46-31-47(59-44-21-15-41(16-22-44)38(2)50-35-56-53(65-62-50)27-9-5-10-28-53)33-48(32-46)60-45-23-17-42(18-24-45)39(3)51-36-57-54(66-63-51)29-11-6-12-30-54/h13-24,31-33,49-51H,1-12,25-30,34-36H2
InChIKeyPRFCTVHQZMWKLO-UHFFFAOYSA-N
XLogP13.13
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.06
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane (CID 25155053) is 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is C=C(c1ccc(Oc2cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)cc(Oc3ccc(C(=C)C4COC5(CCCCC5)OO4)cc3)c2)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is PRFCTVHQZMWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O12/c1-37(49-34-55-52(64-61-49)25-7-4-8-26-52)40-13-19-43(20-14-40)58-46-31-47(59-44-21-15-41(16-22-44)38(2)50-35-56-53(65-62-50)27-9-5-10-28-53)33-48(32-46)60-45-23-17-42(18-24-45)39(3)51-36-57-54(66-63-51)29-11-6-12-30-54/h13-24,31-33,49-51H,1-12,25-30,34-36H2.
What are the key properties of 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane?
3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 901.06 g/mol, XLogP of 13.13, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3,5-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]phenoxy]phenyl]ethenyl]-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 25155053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).