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

C14H30O3Si — CID 100976618

IUPAC(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one
SMILESCC(C)[C@H](O)CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3Si/c1-10(2)12(15)9-13(16)11(3)17-18(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t11-,12+/m0/s1
InChIKeyHDFKGQIQYYTFRO-NWDGAFQWSA-N
MW274.48 g/mol
LogP3.37
Rot. Bonds6

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

(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one (PubChem CID 100976618) has the molecular formula C14H30O3Si and a molecular weight of 274.48 g/mol. Its IUPAC name is (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one.

Molecular Properties

Compound Name(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one
PubChem CID100976618
Molecular FormulaC14H30O3Si
Molecular Weight274.48 g/mol
Exact Mass274.20
IUPAC Name(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one
SMILESCC(C)[C@H](O)CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O3Si/c1-10(2)12(15)9-13(16)11(3)17-18(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t11-,12+/m0/s1
InChIKeyHDFKGQIQYYTFRO-NWDGAFQWSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.48
LogP ≤ 53.37
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,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one?
The IUPAC name of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one (CID 100976618) is (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one.
What is the SMILES notation for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one?
The canonical SMILES for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one is CC(C)[C@H](O)CC(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one?
The InChIKey is HDFKGQIQYYTFRO-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H30O3Si/c1-10(2)12(15)9-13(16)11(3)17-18(7,8)14(4,5)6/h10-12,15H,9H2,1-8H3/t11-,12+/m0/s1.
What are the key properties of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one?
(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one has a molecular weight of 274.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methylheptan-3-one is sourced from PubChem (CID 100976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).