S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate

C30H64O7SSi3 — CID 58761784

IUPACS-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate
SMILESCCC(O)COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O7SSi3/c1-18-22(32)19-33-27-26(37-41(16,17)30(9,10)11)25(36-40(14,15)29(6,7)8)24(23(34-27)20-38-21(2)31)35-39(12,13)28(3,4)5/h22-27,32H,18-20H2,1-17H3
InChIKeyOMLPEECAXAXZHS-UHFFFAOYSA-N
MW653.16 g/mol
LogP7.95
Rot. Bonds12

About S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate

S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate (PubChem CID 58761784) has the molecular formula C30H64O7SSi3 and a molecular weight of 653.16 g/mol. Its IUPAC name is S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate
PubChem CID58761784
Molecular FormulaC30H64O7SSi3
Molecular Weight653.16 g/mol
Exact Mass652.37
IUPAC NameS-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate
SMILESCCC(O)COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O7SSi3/c1-18-22(32)19-33-27-26(37-41(16,17)30(9,10)11)25(36-40(14,15)29(6,7)8)24(23(34-27)20-38-21(2)31)35-39(12,13)28(3,4)5/h22-27,32H,18-20H2,1-17H3
InChIKeyOMLPEECAXAXZHS-UHFFFAOYSA-N
XLogP7.95
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.16
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate (CID 58761784) is S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate is CCC(O)COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate?
The InChIKey is OMLPEECAXAXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64O7SSi3/c1-18-22(32)19-33-27-26(37-41(16,17)30(9,10)11)25(36-40(14,15)29(6,7)8)24(23(34-27)20-38-21(2)31)35-39(12,13)28(3,4)5/h22-27,32H,18-20H2,1-17H3.
What are the key properties of S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate?
S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate has a molecular weight of 653.16 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-hydroxybutoxy)oxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 58761784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).