[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate

C23H34O6SSi — CID 14704264

IUPAC[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(\Sc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O6SSi/c1-16(24)26-15-19(30-17-12-10-9-11-13-17)20(25)21-18(28-23(5,6)29-21)14-27-31(7,8)22(2,3)4/h9-13,15,18,21H,14H2,1-8H3/b19-15-/t18-,21-/m1/s1
InChIKeyBPMSPKZPMGFTIH-HHCWQNFWSA-N
MW466.67 g/mol
LogP5.29
Rot. Bonds8

About [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate

[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate (PubChem CID 14704264) has the molecular formula C23H34O6SSi and a molecular weight of 466.67 g/mol. Its IUPAC name is [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
PubChem CID14704264
Molecular FormulaC23H34O6SSi
Molecular Weight466.67 g/mol
Exact Mass466.18
IUPAC Name[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(\Sc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O6SSi/c1-16(24)26-15-19(30-17-12-10-9-11-13-17)20(25)21-18(28-23(5,6)29-21)14-27-31(7,8)22(2,3)4/h9-13,15,18,21H,14H2,1-8H3/b19-15-/t18-,21-/m1/s1
InChIKeyBPMSPKZPMGFTIH-HHCWQNFWSA-N
XLogP5.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The IUPAC name of [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate (CID 14704264) is [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate.
What is the SMILES notation for [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The canonical SMILES for [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate is CC(=O)O/C=C(\Sc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The InChIKey is BPMSPKZPMGFTIH-HHCWQNFWSA-N. The full InChI is InChI=1S/C23H34O6SSi/c1-16(24)26-15-19(30-17-12-10-9-11-13-17)20(25)21-18(28-23(5,6)29-21)14-27-31(7,8)22(2,3)4/h9-13,15,18,21H,14H2,1-8H3/b19-15-/t18-,21-/m1/s1.
What are the key properties of [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate has a molecular weight of 466.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate is sourced from PubChem (CID 14704264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).