(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one

C19H40O3Si — CID 135055738

IUPAC(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-13(2)17(22-23(10,11)19(7,8)9)14(3)15(20)12-16(21)18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17-/m1/s1
InChIKeyZOKGMZAMDARXOQ-HLLBOEOZSA-N
MW344.61 g/mol
LogP5.04
Rot. Bonds7

About (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one

(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one (PubChem CID 135055738) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one.

Molecular Properties

Compound Name(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
PubChem CID135055738
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-13(2)17(22-23(10,11)19(7,8)9)14(3)15(20)12-16(21)18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17-/m1/s1
InChIKeyZOKGMZAMDARXOQ-HLLBOEOZSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.04
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 (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one?
The IUPAC name of (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one (CID 135055738) is (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one.
What is the SMILES notation for (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one?
The canonical SMILES for (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)CC(=O)C(C)(C)C.
What is the InChIKey of (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one?
The InChIKey is ZOKGMZAMDARXOQ-HLLBOEOZSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-13(2)17(22-23(10,11)19(7,8)9)14(3)15(20)12-16(21)18(4,5)6/h13-15,17,20H,12H2,1-11H3/t14-,15+,17-/m1/s1.
What are the key properties of (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one?
(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one has a molecular weight of 344.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one is sourced from PubChem (CID 135055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).