(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol

C16H34O2S2Si — CID 24770048

IUPAC(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol
SMILESCC[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1SCCCS1
InChIInChI=1S/C16H34O2S2Si/c1-8-13(14(17)15-19-10-9-11-20-15)12(2)18-21(6,7)16(3,4)5/h12-15,17H,8-11H2,1-7H3/t12-,13-,14+/m0/s1
InChIKeyPXAFKNBSIYATHB-MELADBBJSA-N
MW350.67 g/mol
LogP4.98
Rot. Bonds6

About (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol

(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol (PubChem CID 24770048) has the molecular formula C16H34O2S2Si and a molecular weight of 350.67 g/mol. Its IUPAC name is (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol
PubChem CID24770048
Molecular FormulaC16H34O2S2Si
Molecular Weight350.67 g/mol
Exact Mass350.18
IUPAC Name(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol
SMILESCC[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1SCCCS1
InChIInChI=1S/C16H34O2S2Si/c1-8-13(14(17)15-19-10-9-11-20-15)12(2)18-21(6,7)16(3,4)5/h12-15,17H,8-11H2,1-7H3/t12-,13-,14+/m0/s1
InChIKeyPXAFKNBSIYATHB-MELADBBJSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol?
The IUPAC name of (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol (CID 24770048) is (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol.
What is the SMILES notation for (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol?
The canonical SMILES for (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol is CC[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C1SCCCS1.
What is the InChIKey of (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol?
The InChIKey is PXAFKNBSIYATHB-MELADBBJSA-N. The full InChI is InChI=1S/C16H34O2S2Si/c1-8-13(14(17)15-19-10-9-11-20-15)12(2)18-21(6,7)16(3,4)5/h12-15,17H,8-11H2,1-7H3/t12-,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol?
(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol has a molecular weight of 350.67 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol is sourced from PubChem (CID 24770048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).