(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one

C19H38O3Si — CID 11221580

IUPAC(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one
SMILESC=C(C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-13(2)11-14(3)17(20)16(5)18(21)15(4)12-22-23(9,10)19(6,7)8/h14-17,20H,1,11-12H2,2-10H3/t14-,15+,16-,17+/m0/s1
InChIKeyCJHWGKOMAOUNPQ-VVLHAWIVSA-N
MW342.60 g/mol
LogP4.81
Rot. Bonds9

About (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one

(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one (PubChem CID 11221580) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one.

Molecular Properties

Compound Name(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one
PubChem CID11221580
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one
SMILESC=C(C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O3Si/c1-13(2)11-14(3)17(20)16(5)18(21)15(4)12-22-23(9,10)19(6,7)8/h14-17,20H,1,11-12H2,2-10H3/t14-,15+,16-,17+/m0/s1
InChIKeyCJHWGKOMAOUNPQ-VVLHAWIVSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one?
The IUPAC name of (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one (CID 11221580) is (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one.
What is the SMILES notation for (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one?
The canonical SMILES for (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one is C=C(C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one?
The InChIKey is CJHWGKOMAOUNPQ-VVLHAWIVSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-13(2)11-14(3)17(20)16(5)18(21)15(4)12-22-23(9,10)19(6,7)8/h14-17,20H,1,11-12H2,2-10H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one?
(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one has a molecular weight of 342.60 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one is sourced from PubChem (CID 11221580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).