(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one

C18H34O3Si — CID 101354503

IUPAC(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one
SMILESCC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H34O3Si/c1-11-13(3)18(8,14(4)19)16(20)12(2)15(11)21-22(9,10)17(5,6)7/h11-13,15H,1-10H3/t11-,12-,13+,15+,18-/m0/s1
InChIKeyUBWZMONTWKKTCE-IRJWDIPDSA-N
MW326.55 g/mol
LogP4.46
Rot. Bonds3

About (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one

(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one (PubChem CID 101354503) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one
PubChem CID101354503
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one
SMILESCC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H34O3Si/c1-11-13(3)18(8,14(4)19)16(20)12(2)15(11)21-22(9,10)17(5,6)7/h11-13,15H,1-10H3/t11-,12-,13+,15+,18-/m0/s1
InChIKeyUBWZMONTWKKTCE-IRJWDIPDSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one?
The IUPAC name of (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one (CID 101354503) is (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one is CC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one?
The InChIKey is UBWZMONTWKKTCE-IRJWDIPDSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-11-13(3)18(8,14(4)19)16(20)12(2)15(11)21-22(9,10)17(5,6)7/h11-13,15H,1-10H3/t11-,12-,13+,15+,18-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one?
(2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,6-tetramethylcyclohexan-1-one is sourced from PubChem (CID 101354503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).