methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate

C23H34O5Si — CID 102338796

IUPACmethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H](C)[C@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C23H34O5Si/c1-16-18(24)15-20(27-19(16)14-13-17-11-9-8-10-12-17)21(22(25)26-5)28-29(6,7)23(2,3)4/h8-14,16,19-21H,15H2,1-7H3/b14-13+/t16-,19+,20-,21+/m1/s1
InChIKeyPWGXJOIQYKVHOE-UAGCDFCLSA-N
MW418.61 g/mol
LogP4.63
Rot. Bonds6

About methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate

methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate (PubChem CID 102338796) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate
PubChem CID102338796
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H](C)[C@H](/C=C/c2ccccc2)O1
InChIInChI=1S/C23H34O5Si/c1-16-18(24)15-20(27-19(16)14-13-17-11-9-8-10-12-17)21(22(25)26-5)28-29(6,7)23(2,3)4/h8-14,16,19-21H,15H2,1-7H3/b14-13+/t16-,19+,20-,21+/m1/s1
InChIKeyPWGXJOIQYKVHOE-UAGCDFCLSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
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 methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate (CID 102338796) is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)[C@@H](C)[C@H](/C=C/c2ccccc2)O1.
What is the InChIKey of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate?
The InChIKey is PWGXJOIQYKVHOE-UAGCDFCLSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-16-18(24)15-20(27-19(16)14-13-17-11-9-8-10-12-17)21(22(25)26-5)28-29(6,7)23(2,3)4/h8-14,16,19-21H,15H2,1-7H3/b14-13+/t16-,19+,20-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate?
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate has a molecular weight of 418.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate is sourced from PubChem (CID 102338796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).