4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C20H38O6Si — CID 173345029

IUPAC4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(C(O[SiH](C)C)C(C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C20H38O6Si/c1-10-22-12(2)23-14-11-13(21)15(17-16(14)24-20(6,7)25-17)18(19(3,4)5)26-27(8)9/h12,14-18,27H,10-11H2,1-9H3
InChIKeyYQPFCIDDQLXEQZ-UHFFFAOYSA-N
MW402.60 g/mol
LogP3.28
Rot. Bonds7

About 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 173345029) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID173345029
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(C(O[SiH](C)C)C(C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C20H38O6Si/c1-10-22-12(2)23-14-11-13(21)15(17-16(14)24-20(6,7)25-17)18(19(3,4)5)26-27(8)9/h12,14-18,27H,10-11H2,1-9H3
InChIKeyYQPFCIDDQLXEQZ-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 173345029) is 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CCOC(C)OC1CC(=O)C(C(O[SiH](C)C)C(C)(C)C)C2OC(C)(C)OC12.
What is the InChIKey of 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is YQPFCIDDQLXEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-10-22-12(2)23-14-11-13(21)15(17-16(14)24-20(6,7)25-17)18(19(3,4)5)26-27(8)9/h12,14-18,27H,10-11H2,1-9H3.
What are the key properties of 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-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 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-7-(1-ethoxyethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 173345029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).