[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate

C29H60O7Si3 — CID 58751426

About [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate

[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 58751426) has the molecular formula C29H60O7Si3 and a molecular weight of 605.05 g/mol. Its IUPAC name is [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate
• PubChem CID: 58751426
• Molecular Formula: C29H60O7Si3
• Molecular Weight: 605.05 g/mol
• Exact Mass: 604.36
• IUPAC Name: [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate
• SMILES: C=CCOC1OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H60O7Si3/c1-18-19-31-26-25(36-39(16,17)29(9,10)11)24(35-38(14,15)28(6,7)8)23(22(33-26)20-32-21(2)30)34-37(12,13)27(3,4)5/h18,22-26H,1,19-20H2,2-17H3
• InChIKey: KZNQJUPOMWSVPN-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.05
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate (CID 58751426) is [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCOC1OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

The InChIKey is KZNQJUPOMWSVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O7Si3/c1-18-19-31-26-25(36-39(16,17)29(9,10)11)24(35-38(14,15)28(6,7)8)23(22(33-26)20-32-21(2)30)34-37(12,13)27(3,4)5/h18,22-26H,1,19-20H2,2-17H3.

What are the key properties of [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate?

[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 605.05 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58751426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).