(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C18H34O3Si — CID 57326434

IUPAC(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@@H]1C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C18H34O3Si/c1-7-10-15-11-8-12-16(13-9-14-17(19)20-15)21-22(5,6)18(2,3)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/b12-8+/t15-,16-/m1/s1
InChIKeyWATOEZPMSHREPG-SKYCBFMCSA-N
MW326.55 g/mol
LogP5.22
Rot. Bonds4

About (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 57326434) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID57326434
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@@H]1C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C18H34O3Si/c1-7-10-15-11-8-12-16(13-9-14-17(19)20-15)21-22(5,6)18(2,3)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/b12-8+/t15-,16-/m1/s1
InChIKeyWATOEZPMSHREPG-SKYCBFMCSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-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 (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 57326434) is (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one is CCC[C@@H]1C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1.
What is the InChIKey of (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is WATOEZPMSHREPG-SKYCBFMCSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-7-10-15-11-8-12-16(13-9-14-17(19)20-15)21-22(5,6)18(2,3)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/b12-8+/t15-,16-/m1/s1.
What are the key properties of (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 326.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 57326434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).