(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one

C13H28O4Si — CID 135054442

IUPAC(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one
SMILESCCC(=O)[C@@](C)(O)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-8-10(14)13(5,16)11(15)9-17-18(6,7)12(2,3)4/h11,15-16H,8-9H2,1-7H3/t11-,13-/m1/s1
InChIKeyFJGDOFBOYAHNPU-DGCLKSJQSA-N
MW276.45 g/mol
LogP2.10
Rot. Bonds6

About (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one

(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one (PubChem CID 135054442) has the molecular formula C13H28O4Si and a molecular weight of 276.45 g/mol. Its IUPAC name is (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one.

Molecular Properties

Compound Name(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one
PubChem CID135054442
Molecular FormulaC13H28O4Si
Molecular Weight276.45 g/mol
Exact Mass276.18
IUPAC Name(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one
SMILESCCC(=O)[C@@](C)(O)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-8-10(14)13(5,16)11(15)9-17-18(6,7)12(2,3)4/h11,15-16H,8-9H2,1-7H3/t11-,13-/m1/s1
InChIKeyFJGDOFBOYAHNPU-DGCLKSJQSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one?
The IUPAC name of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one (CID 135054442) is (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one.
What is the SMILES notation for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one?
The canonical SMILES for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one is CCC(=O)[C@@](C)(O)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one?
The InChIKey is FJGDOFBOYAHNPU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H28O4Si/c1-8-10(14)13(5,16)11(15)9-17-18(6,7)12(2,3)4/h11,15-16H,8-9H2,1-7H3/t11-,13-/m1/s1.
What are the key properties of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one?
(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one has a molecular weight of 276.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methylhexan-3-one is sourced from PubChem (CID 135054442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).