benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate

C24H32O5Si — CID 68778174

About benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate

benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 68778174) has the molecular formula C24H32O5Si and a molecular weight of 428.60 g/mol. Its IUPAC name is benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 68778174
• Molecular Formula: C24H32O5Si
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.20
• IUPAC Name: benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: Cc1c(C(=O)OCc2ccccc2)ccc2c1OC(CO[Si](C)(C)C(C)(C)C)CO2
• InChI: InChI=1S/C24H32O5Si/c1-17-20(23(25)27-14-18-10-8-7-9-11-18)12-13-21-22(17)29-19(15-26-21)16-28-30(5,6)24(2,3)4/h7-13,19H,14-16H2,1-6H3
• InChIKey: FHQJDNQAFRUGIA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 68778174) is benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)ccc2c1OC(CO[Si](C)(C)C(C)(C)C)CO2.

What is the InChIKey of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is FHQJDNQAFRUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5Si/c1-17-20(23(25)27-14-18-10-8-7-9-11-18)12-13-21-22(17)29-19(15-26-21)16-28-30(5,6)24(2,3)4/h7-13,19H,14-16H2,1-6H3.

What are the key properties of benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate?

benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 68778174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).