1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

C25H54O5Si3 — CID 11049597

IUPAC1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si3/c1-18(29-32(13,14)24(5,6)7)20(30-33(15,16)25(8,9)10)22-21(28-22)19(26)17-27-31(11,12)23(2,3)4/h18,20-22H,17H2,1-16H3/t18-,20+,21+,22-/m0/s1
InChIKeyKKVIORAZCPWVTK-PDGJWGCVSA-N
MW518.96 g/mol
LogP7.15
Rot. Bonds10

About 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone

1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (PubChem CID 11049597) has the molecular formula C25H54O5Si3 and a molecular weight of 518.96 g/mol. Its IUPAC name is 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
PubChem CID11049597
Molecular FormulaC25H54O5Si3
Molecular Weight518.96 g/mol
Exact Mass518.33
IUPAC Name1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si3/c1-18(29-32(13,14)24(5,6)7)20(30-33(15,16)25(8,9)10)22-21(28-22)19(26)17-27-31(11,12)23(2,3)4/h18,20-22H,17H2,1-16H3/t18-,20+,21+,22-/m0/s1
InChIKeyKKVIORAZCPWVTK-PDGJWGCVSA-N
XLogP7.15
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The IUPAC name of 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone (CID 11049597) is 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone.
What is the SMILES notation for 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The canonical SMILES for 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
The InChIKey is KKVIORAZCPWVTK-PDGJWGCVSA-N. The full InChI is InChI=1S/C25H54O5Si3/c1-18(29-32(13,14)24(5,6)7)20(30-33(15,16)25(8,9)10)22-21(28-22)19(26)17-27-31(11,12)23(2,3)4/h18,20-22H,17H2,1-16H3/t18-,20+,21+,22-/m0/s1.
What are the key properties of 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone?
1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone has a molecular weight of 518.96 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxiran-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone is sourced from PubChem (CID 11049597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).