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

C35H44O9 — CID 25157841

IUPAC1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol
SMILESC=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCCC4)OO3)cc2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C35H44O9/c1-25(32-23-39-34(43-41-32)17-5-3-6-18-34)27-9-13-30(14-10-27)37-21-29(36)22-38-31-15-11-28(12-16-31)26(2)33-24-40-35(44-42-33)19-7-4-8-20-35/h9-16,29,32-33,36H,1-8,17-24H2
InChIKeyPVRASDIDTPIMMD-UHFFFAOYSA-N
MW608.73 g/mol
LogP6.55
Rot. Bonds10

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

1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 25157841) has the molecular formula C35H44O9 and a molecular weight of 608.73 g/mol. Its IUPAC name is 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID25157841
Molecular FormulaC35H44O9
Molecular Weight608.73 g/mol
Exact Mass608.30
IUPAC Name1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol
SMILESC=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCCC4)OO3)cc2)cc1)C1COC2(CCCCC2)OO1
InChIInChI=1S/C35H44O9/c1-25(32-23-39-34(43-41-32)17-5-3-6-18-34)27-9-13-30(14-10-27)37-21-29(36)22-38-31-15-11-28(12-16-31)26(2)33-24-40-35(44-42-33)19-7-4-8-20-35/h9-16,29,32-33,36H,1-8,17-24H2
InChIKeyPVRASDIDTPIMMD-UHFFFAOYSA-N
XLogP6.55
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol 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 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol (CID 25157841) is 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol is C=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCCC4)OO3)cc2)cc1)C1COC2(CCCCC2)OO1.
What is the InChIKey of 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is PVRASDIDTPIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O9/c1-25(32-23-39-34(43-41-32)17-5-3-6-18-34)27-9-13-30(14-10-27)37-21-29(36)22-38-31-15-11-28(12-16-31)26(2)33-24-40-35(44-42-33)19-7-4-8-20-35/h9-16,29,32-33,36H,1-8,17-24H2.
What are the key properties of 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol?
1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 608.73 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25157841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).