(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one

C21H52O6Si5 — CID 14367659

IUPAC(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H52O6Si5/c1-28(2,3)23-16-18(22)20(26-31(10,11)12)21(27-32(13,14)15)19(25-30(7,8)9)17-24-29(4,5)6/h19-21H,16-17H2,1-15H3/t19-,20-,21-/m1/s1
InChIKeyLDUCAYFXHYLHLP-NJDAHSKKSA-N
MW541.07 g/mol
LogP5.92
Rot. Bonds15

About (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one

(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one (PubChem CID 14367659) has the molecular formula C21H52O6Si5 and a molecular weight of 541.07 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one
PubChem CID14367659
Molecular FormulaC21H52O6Si5
Molecular Weight541.07 g/mol
Exact Mass540.26
IUPAC Name(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one
SMILESC[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H52O6Si5/c1-28(2,3)23-16-18(22)20(26-31(10,11)12)21(27-32(13,14)15)19(25-30(7,8)9)17-24-29(4,5)6/h19-21H,16-17H2,1-15H3/t19-,20-,21-/m1/s1
InChIKeyLDUCAYFXHYLHLP-NJDAHSKKSA-N
XLogP5.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one?
The IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one (CID 14367659) is (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one is C[Si](C)(C)OCC(=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one?
The InChIKey is LDUCAYFXHYLHLP-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H52O6Si5/c1-28(2,3)23-16-18(22)20(26-31(10,11)12)21(27-32(13,14)15)19(25-30(7,8)9)17-24-29(4,5)6/h19-21H,16-17H2,1-15H3/t19-,20-,21-/m1/s1.
What are the key properties of (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one?
(3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one has a molecular weight of 541.07 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4,5,6-pentakis(trimethylsilyloxy)hexan-2-one is sourced from PubChem (CID 14367659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).