[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C15H30O7SSi — CID 13006407

IUPAC[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C15H30O7SSi/c1-14(2,3)24(7,8)22-11(9-16)13-12(10-19-23(6,17)18)20-15(4,5)21-13/h9,11-13H,10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyOUJSIUVJARACFI-RWMBFGLXSA-N
MW382.55 g/mol
LogP2.07
Rot. Bonds7

About [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 13006407) has the molecular formula C15H30O7SSi and a molecular weight of 382.55 g/mol. Its IUPAC name is [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID13006407
Molecular FormulaC15H30O7SSi
Molecular Weight382.55 g/mol
Exact Mass382.15
IUPAC Name[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C15H30O7SSi/c1-14(2,3)24(7,8)22-11(9-16)13-12(10-19-23(6,17)18)20-15(4,5)21-13/h9,11-13H,10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyOUJSIUVJARACFI-RWMBFGLXSA-N
XLogP2.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 13006407) is [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@H]([C@H](C=O)O[Si](C)(C)C(C)(C)C)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is OUJSIUVJARACFI-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H30O7SSi/c1-14(2,3)24(7,8)22-11(9-16)13-12(10-19-23(6,17)18)20-15(4,5)21-13/h9,11-13H,10H2,1-8H3/t11-,12-,13+/m0/s1.
What are the key properties of [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 382.55 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 13006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).