[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate

C29H40O6SSi — CID 20739022

IUPAC[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCC)[C@@H]1OC(C)=O
InChIInChI=1S/C29H40O6SSi/c1-7-19-32-26-25(31)24(35-28(36-8-2)27(26)34-21(3)30)20-33-37(29(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h7,9-18,24-28,31H,1,8,19-20H2,2-6H3/t24-,25+,26+,27-,28+/m1/s1
InChIKeyIZNAEJSKOQLFEX-JYIVOWJTSA-N
MW544.79 g/mol
LogP3.90
Rot. Bonds11

About [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 20739022) has the molecular formula C29H40O6SSi and a molecular weight of 544.79 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate
PubChem CID20739022
Molecular FormulaC29H40O6SSi
Molecular Weight544.79 g/mol
Exact Mass544.23
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCC)[C@@H]1OC(C)=O
InChIInChI=1S/C29H40O6SSi/c1-7-19-32-26-25(31)24(35-28(36-8-2)27(26)34-21(3)30)20-33-37(29(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h7,9-18,24-28,31H,1,8,19-20H2,2-6H3/t24-,25+,26+,27-,28+/m1/s1
InChIKeyIZNAEJSKOQLFEX-JYIVOWJTSA-N
XLogP3.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate (CID 20739022) is [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@H]1[C@@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](SCC)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is IZNAEJSKOQLFEX-JYIVOWJTSA-N. The full InChI is InChI=1S/C29H40O6SSi/c1-7-19-32-26-25(31)24(35-28(36-8-2)27(26)34-21(3)30)20-33-37(29(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h7,9-18,24-28,31H,1,8,19-20H2,2-6H3/t24-,25+,26+,27-,28+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 544.79 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethylsulfanyl-5-hydroxy-4-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 20739022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).