4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C20H38O6Si — CID 54553760

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C20H38O6Si/c1-10-22-13(2)24-16-11-15(21)14(12-23-27(8,9)19(3,4)5)17-18(16)26-20(6,7)25-17/h13-14,16-18H,10-12H2,1-9H3
InChIKeyZLSJAJHRASQMDC-UHFFFAOYSA-N
MW402.60 g/mol
LogP3.88
Rot. Bonds7

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 54553760) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID54553760
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C20H38O6Si/c1-10-22-13(2)24-16-11-15(21)14(12-23-27(8,9)19(3,4)5)17-18(16)26-20(6,7)25-17/h13-14,16-18H,10-12H2,1-9H3
InChIKeyZLSJAJHRASQMDC-UHFFFAOYSA-N
XLogP3.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one 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 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 54553760) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CCOC(C)OC1CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2OC(C)(C)OC12.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is ZLSJAJHRASQMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-10-22-13(2)24-16-11-15(21)14(12-23-27(8,9)19(3,4)5)17-18(16)26-20(6,7)25-17/h13-14,16-18H,10-12H2,1-9H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 402.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 54553760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).