(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one

C15H32O3Si — CID 15311820

IUPAC(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-10(2)13(16)11(3)14(17)12(4)18-19(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12+,13+/m1/s1
InChIKeyDSEYNMDVSVEKAX-AGIUHOORSA-N
MW288.50 g/mol
LogP3.62
Rot. Bonds6

About (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one

(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one (PubChem CID 15311820) has the molecular formula C15H32O3Si and a molecular weight of 288.50 g/mol. Its IUPAC name is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one
PubChem CID15311820
Molecular FormulaC15H32O3Si
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-10(2)13(16)11(3)14(17)12(4)18-19(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12+,13+/m1/s1
InChIKeyDSEYNMDVSVEKAX-AGIUHOORSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.62
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 (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one?
The IUPAC name of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one (CID 15311820) is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one.
What is the SMILES notation for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one?
The canonical SMILES for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one is CC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one?
The InChIKey is DSEYNMDVSVEKAX-AGIUHOORSA-N. The full InChI is InChI=1S/C15H32O3Si/c1-10(2)13(16)11(3)14(17)12(4)18-19(8,9)15(5,6)7/h10-13,16H,1-9H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one?
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one has a molecular weight of 288.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylheptan-3-one is sourced from PubChem (CID 15311820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).