(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol

C16H34O3S2Si — CID 134938233

IUPAC(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol
SMILESCC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1SCCCS1
InChIInChI=1S/C16H34O3S2Si/c1-15(2,3)22(6,7)19-13(16(4,5)11-17)12(18)14-20-9-8-10-21-14/h12-14,17-18H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyBTGRWBHLJBGKCZ-STQMWFEESA-N
MW366.67 g/mol
LogP3.95
Rot. Bonds6

About (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol

(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol (PubChem CID 134938233) has the molecular formula C16H34O3S2Si and a molecular weight of 366.67 g/mol. Its IUPAC name is (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol.

Molecular Properties

Compound Name(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol
PubChem CID134938233
Molecular FormulaC16H34O3S2Si
Molecular Weight366.67 g/mol
Exact Mass366.17
IUPAC Name(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol
SMILESCC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1SCCCS1
InChIInChI=1S/C16H34O3S2Si/c1-15(2,3)22(6,7)19-13(16(4,5)11-17)12(18)14-20-9-8-10-21-14/h12-14,17-18H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyBTGRWBHLJBGKCZ-STQMWFEESA-N
XLogP3.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol?
The IUPAC name of (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol (CID 134938233) is (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol.
What is the SMILES notation for (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol?
The canonical SMILES for (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol is CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1SCCCS1.
What is the InChIKey of (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol?
The InChIKey is BTGRWBHLJBGKCZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H34O3S2Si/c1-15(2,3)22(6,7)19-13(16(4,5)11-17)12(18)14-20-9-8-10-21-14/h12-14,17-18H,8-11H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol?
(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol has a molecular weight of 366.67 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,4-diol is sourced from PubChem (CID 134938233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).