1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

C24H50O6Si3 — CID 14704863

IUPAC1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(CC2OC2C(C)C(C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C24H50O6Si3/c1-16(25)13-20-24(30-33(10,11)12)23(29-32(7,8)9)19(15-26-20)14-21-22(27-21)17(2)18(3)28-31(4,5)6/h17-24H,13-15H2,1-12H3
InChIKeyUSSSZKWVKAHDBL-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.45
Rot. Bonds12

About 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (PubChem CID 14704863) has the molecular formula C24H50O6Si3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
PubChem CID14704863
Molecular FormulaC24H50O6Si3
Molecular Weight518.92 g/mol
Exact Mass518.29
IUPAC Name1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(CC2OC2C(C)C(C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C24H50O6Si3/c1-16(25)13-20-24(30-33(10,11)12)23(29-32(7,8)9)19(15-26-20)14-21-22(27-21)17(2)18(3)28-31(4,5)6/h17-24H,13-15H2,1-12H3
InChIKeyUSSSZKWVKAHDBL-UHFFFAOYSA-N
XLogP5.45
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (CID 14704863) is 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is CC(=O)CC1OCC(CC2OC2C(C)C(C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.
What is the InChIKey of 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The InChIKey is USSSZKWVKAHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O6Si3/c1-16(25)13-20-24(30-33(10,11)12)23(29-32(7,8)9)19(15-26-20)14-21-22(27-21)17(2)18(3)28-31(4,5)6/h17-24H,13-15H2,1-12H3.
What are the key properties of 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one has a molecular weight of 518.92 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(trimethylsilyloxy)-5-[[3-(3-trimethylsilyloxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 14704863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).