[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate

C24H28O9Si — CID 164816467

IUPAC[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate
SMILESCC(=O)O[Si](CCCOc1ccc2c(c1)COC(C)(c1ccccc1)O2)(OC(C)=O)OC(C)=O
InChIInChI=1S/C24H28O9Si/c1-17(25)31-34(32-18(2)26,33-19(3)27)14-8-13-28-22-11-12-23-20(15-22)16-29-24(4,30-23)21-9-6-5-7-10-21/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyAXBUGIRGYIJVCZ-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.87
Rot. Bonds9

About [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate

[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate (PubChem CID 164816467) has the molecular formula C24H28O9Si and a molecular weight of 488.57 g/mol. Its IUPAC name is [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate.

Molecular Properties

Compound Name[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate
PubChem CID164816467
Molecular FormulaC24H28O9Si
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate
SMILESCC(=O)O[Si](CCCOc1ccc2c(c1)COC(C)(c1ccccc1)O2)(OC(C)=O)OC(C)=O
InChIInChI=1S/C24H28O9Si/c1-17(25)31-34(32-18(2)26,33-19(3)27)14-8-13-28-22-11-12-23-20(15-22)16-29-24(4,30-23)21-9-6-5-7-10-21/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyAXBUGIRGYIJVCZ-UHFFFAOYSA-N
XLogP3.87
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate?
The IUPAC name of [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate (CID 164816467) is [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate.
What is the SMILES notation for [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate?
The canonical SMILES for [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate is CC(=O)O[Si](CCCOc1ccc2c(c1)COC(C)(c1ccccc1)O2)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate?
The InChIKey is AXBUGIRGYIJVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O9Si/c1-17(25)31-34(32-18(2)26,33-19(3)27)14-8-13-28-22-11-12-23-20(15-22)16-29-24(4,30-23)21-9-6-5-7-10-21/h5-7,9-12,15H,8,13-14,16H2,1-4H3.
What are the key properties of [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate?
[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate has a molecular weight of 488.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate is sourced from PubChem (CID 164816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).