(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one

C17H34O3Si — CID 102009679

IUPAC(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)15(18)11-16(19)13(3)10-14(4)20-21(8,9)17(5,6)7/h10,12,14-15,18H,11H2,1-9H3/b13-10+/t14-,15+/m0/s1
InChIKeyOSZYMMNJTLBLDK-XEZFYOOLSA-N
MW314.54 g/mol
LogP4.32
Rot. Bonds7

About (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one

(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one (PubChem CID 102009679) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one.

Molecular Properties

Compound Name(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
PubChem CID102009679
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one
SMILESC/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C17H34O3Si/c1-12(2)15(18)11-16(19)13(3)10-14(4)20-21(8,9)17(5,6)7/h10,12,14-15,18H,11H2,1-9H3/b13-10+/t14-,15+/m0/s1
InChIKeyOSZYMMNJTLBLDK-XEZFYOOLSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
CID 102009682
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
tert-butyl-dimethyl-[(E,2S)-4-nitropent-3-en-2-yl]oxysilane
CID 102418289
(3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylheptan-3-ol
CID 58012730
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
(E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,8,8-tetramethylnon-2-enoic acid
CID 54671878
(1S,4R)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoyl]-4,7,7-trimethyl-2-azabicyclo[2.2.1]heptan-3-one
CID 11991280
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420

Frequently Asked Questions

What is the IUPAC name of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one?
The IUPAC name of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one (CID 102009679) is (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one.
What is the SMILES notation for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one?
The canonical SMILES for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one is C/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](O)C(C)C.
What is the InChIKey of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one?
The InChIKey is OSZYMMNJTLBLDK-XEZFYOOLSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-12(2)15(18)11-16(19)13(3)10-14(4)20-21(8,9)17(5,6)7/h10,12,14-15,18H,11H2,1-9H3/b13-10+/t14-,15+/m0/s1.
What are the key properties of (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one?
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one has a molecular weight of 314.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethylnon-3-en-5-one is sourced from PubChem (CID 102009679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).