(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one

C25H56O4Si3 — CID 162397442

IUPAC(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one
SMILESCC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H56O4Si3/c1-20(26)17-18-21(28-31(13,14)24(5,6)7)22(29-32(15,16)25(8,9)10)19-27-30(11,12)23(2,3)4/h21-22H,17-19H2,1-16H3/t21-,22+/m1/s1
InChIKeyJEYWVYRINRUJDB-YADHBBJMSA-N
MW504.98 g/mol
LogP8.16
Rot. Bonds11

About (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one

(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one (PubChem CID 162397442) has the molecular formula C25H56O4Si3 and a molecular weight of 504.98 g/mol. Its IUPAC name is (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one.

Molecular Properties

Compound Name(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one
PubChem CID162397442
Molecular FormulaC25H56O4Si3
Molecular Weight504.98 g/mol
Exact Mass504.35
IUPAC Name(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one
SMILESCC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H56O4Si3/c1-20(26)17-18-21(28-31(13,14)24(5,6)7)22(29-32(15,16)25(8,9)10)19-27-30(11,12)23(2,3)4/h21-22H,17-19H2,1-16H3/t21-,22+/m1/s1
InChIKeyJEYWVYRINRUJDB-YADHBBJMSA-N
XLogP8.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one?
The IUPAC name of (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one (CID 162397442) is (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one.
What is the SMILES notation for (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one?
The canonical SMILES for (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one is CC(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one?
The InChIKey is JEYWVYRINRUJDB-YADHBBJMSA-N. The full InChI is InChI=1S/C25H56O4Si3/c1-20(26)17-18-21(28-31(13,14)24(5,6)7)22(29-32(15,16)25(8,9)10)19-27-30(11,12)23(2,3)4/h21-22H,17-19H2,1-16H3/t21-,22+/m1/s1.
What are the key properties of (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one?
(5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one has a molecular weight of 504.98 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]heptan-2-one is sourced from PubChem (CID 162397442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).