(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one

C17H36O3Si — CID 11088403

IUPAC(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C17H36O3Si/c1-11(2)14(18)13(5)15(19)16(12(3)4)20-21(9,10)17(6,7)8/h11-14,16,18H,1-10H3/t13-,14+,16+/m1/s1
InChIKeyQBSDELJJKFLISN-YCPHGPKFSA-N
MW316.56 g/mol
LogP4.25
Rot. Bonds7

About (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one

(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one (PubChem CID 11088403) has the molecular formula C17H36O3Si and a molecular weight of 316.56 g/mol. Its IUPAC name is (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one.

Molecular Properties

Compound Name(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one
PubChem CID11088403
Molecular FormulaC17H36O3Si
Molecular Weight316.56 g/mol
Exact Mass316.24
IUPAC Name(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C17H36O3Si/c1-11(2)14(18)13(5)15(19)16(12(3)4)20-21(9,10)17(6,7)8/h11-14,16,18H,1-10H3/t13-,14+,16+/m1/s1
InChIKeyQBSDELJJKFLISN-YCPHGPKFSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 54.25
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 (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one?
The IUPAC name of (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one (CID 11088403) is (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one.
What is the SMILES notation for (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one?
The canonical SMILES for (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one is CC(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one?
The InChIKey is QBSDELJJKFLISN-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H36O3Si/c1-11(2)14(18)13(5)15(19)16(12(3)4)20-21(9,10)17(6,7)8/h11-14,16,18H,1-10H3/t13-,14+,16+/m1/s1.
What are the key properties of (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one?
(3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one has a molecular weight of 316.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,5,7-trimethyloctan-4-one is sourced from PubChem (CID 11088403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).