1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol

C33H40O9 — CID 25157539

IUPAC1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol
SMILESC=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCC4)OO3)cc2)cc1)C1COC2(CCCC2)OO1
InChIInChI=1S/C33H40O9/c1-23(30-21-37-32(41-39-30)15-3-4-16-32)25-7-11-28(12-8-25)35-19-27(34)20-36-29-13-9-26(10-14-29)24(2)31-22-38-33(42-40-31)17-5-6-18-33/h7-14,27,30-31,34H,1-6,15-22H2
InChIKeyRPBUJHDUJTXPIX-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.77
Rot. Bonds10

About 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol

1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 25157539) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID25157539
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol
SMILESC=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCC4)OO3)cc2)cc1)C1COC2(CCCC2)OO1
InChIInChI=1S/C33H40O9/c1-23(30-21-37-32(41-39-30)15-3-4-16-32)25-7-11-28(12-8-25)35-19-27(34)20-36-29-13-9-26(10-14-29)24(2)31-22-38-33(42-40-31)17-5-6-18-33/h7-14,27,30-31,34H,1-6,15-22H2
InChIKeyRPBUJHDUJTXPIX-UHFFFAOYSA-N
XLogP5.77
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.77
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-(6,7,10-trioxaspiro[4.5]decan-8-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-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol (CID 25157539) is 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol is C=C(c1ccc(OCC(O)COc2ccc(C(=C)C3COC4(CCCC4)OO3)cc2)cc1)C1COC2(CCCC2)OO1.
What is the InChIKey of 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is RPBUJHDUJTXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O9/c1-23(30-21-37-32(41-39-30)15-3-4-16-32)25-7-11-28(12-8-25)35-19-27(34)20-36-29-13-9-26(10-14-29)24(2)31-22-38-33(42-40-31)17-5-6-18-33/h7-14,27,30-31,34H,1-6,15-22H2.
What are the key properties of 1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol?
1,3-bis[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 580.67 g/mol, XLogP of 5.77, 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-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25157539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).