(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one

C18H34O3Si — CID 140798051

IUPAC(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H]([C@@H](CO)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C18H34O3Si/c1-13-9-10-15(18(5,6)16(13)20)14(11-19)12-21-22(7,8)17(2,3)4/h9,14-15,19H,10-12H2,1-8H3/t14-,15-/m0/s1
InChIKeyOPLFWHMWSQOUOA-GJZGRUSLSA-N
MW326.55 g/mol
LogP4.18
Rot. Bonds5

About (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one

(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 140798051) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID140798051
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H]([C@@H](CO)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C18H34O3Si/c1-13-9-10-15(18(5,6)16(13)20)14(11-19)12-21-22(7,8)17(2,3)4/h9,14-15,19H,10-12H2,1-8H3/t14-,15-/m0/s1
InChIKeyOPLFWHMWSQOUOA-GJZGRUSLSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one (CID 140798051) is (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one is CC1=CC[C@@H]([C@@H](CO)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O.
What is the InChIKey of (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is OPLFWHMWSQOUOA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13-9-10-15(18(5,6)16(13)20)14(11-19)12-21-22(7,8)17(2,3)4/h9,14-15,19H,10-12H2,1-8H3/t14-,15-/m0/s1.
What are the key properties of (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 140798051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).