(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one

C13H28O3Si — CID 134892767

IUPAC(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C13H28O3Si/c1-9(2)11(14)10(3)12(15)13(4,5)16-17(6,7)8/h9-11,14H,1-8H3/t10-,11+/m1/s1
InChIKeyBNOADJZNMPAXDH-MNOVXSKESA-N
MW260.45 g/mol
LogP2.84
Rot. Bonds6

About (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one

(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one (PubChem CID 134892767) has the molecular formula C13H28O3Si and a molecular weight of 260.45 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one
PubChem CID134892767
Molecular FormulaC13H28O3Si
Molecular Weight260.45 g/mol
Exact Mass260.18
IUPAC Name(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C13H28O3Si/c1-9(2)11(14)10(3)12(15)13(4,5)16-17(6,7)8/h9-11,14H,1-8H3/t10-,11+/m1/s1
InChIKeyBNOADJZNMPAXDH-MNOVXSKESA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one?
The IUPAC name of (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one (CID 134892767) is (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one?
The canonical SMILES for (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one is CC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)O[Si](C)(C)C.
What is the InChIKey of (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one?
The InChIKey is BNOADJZNMPAXDH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H28O3Si/c1-9(2)11(14)10(3)12(15)13(4,5)16-17(6,7)8/h9-11,14H,1-8H3/t10-,11+/m1/s1.
What are the key properties of (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one?
(4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one has a molecular weight of 260.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-2,4,6-trimethyl-2-trimethylsilyloxyheptan-3-one is sourced from PubChem (CID 134892767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).