(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one

C18H32O4Si — CID 11290772

IUPAC(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(C2OCCO2)C(C)(C)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-12-13(22-23(7,8)17(2,3)4)11-14(19)18(5,6)15(12)16-20-9-10-21-16/h13,16H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyVIVGPZIVJWOKGU-ZDUSSCGKSA-N
MW340.54 g/mol
LogP4.07
Rot. Bonds3

About (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one (PubChem CID 11290772) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
PubChem CID11290772
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(C2OCCO2)C(C)(C)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-12-13(22-23(7,8)17(2,3)4)11-14(19)18(5,6)15(12)16-20-9-10-21-16/h13,16H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyVIVGPZIVJWOKGU-ZDUSSCGKSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-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-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one (CID 11290772) is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The canonical SMILES for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one is CC1=C(C2OCCO2)C(C)(C)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
The InChIKey is VIVGPZIVJWOKGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-12-13(22-23(7,8)17(2,3)4)11-14(19)18(5,6)15(12)16-20-9-10-21-16/h13,16H,9-11H2,1-8H3/t13-/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one?
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one has a molecular weight of 340.54 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 11290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).