[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate

C18H39O8PSSi — CID 59909290

IUPAC[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(C)(=O)=O)O1
InChIInChI=1S/C18H39O8PSSi/c1-13(2)24-27(19,25-14(3)4)17-11-15(26-29(9,10)18(5,6)7)16(23-17)12-22-28(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1
InChIKeyMLSYWEHOWBFPSI-BBWFWOEESA-N
MW474.63 g/mol
LogP4.51
Rot. Bonds10

About [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate

[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate (PubChem CID 59909290) has the molecular formula C18H39O8PSSi and a molecular weight of 474.63 g/mol. Its IUPAC name is [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate
PubChem CID59909290
Molecular FormulaC18H39O8PSSi
Molecular Weight474.63 g/mol
Exact Mass474.19
IUPAC Name[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(C)(=O)=O)O1
InChIInChI=1S/C18H39O8PSSi/c1-13(2)24-27(19,25-14(3)4)17-11-15(26-29(9,10)18(5,6)7)16(23-17)12-22-28(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1
InChIKeyMLSYWEHOWBFPSI-BBWFWOEESA-N
XLogP4.51
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate (CID 59909290) is [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate is CC(C)OP(=O)(OC(C)C)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate?
The InChIKey is MLSYWEHOWBFPSI-BBWFWOEESA-N. The full InChI is InChI=1S/C18H39O8PSSi/c1-13(2)24-27(19,25-14(3)4)17-11-15(26-29(9,10)18(5,6)7)16(23-17)12-22-28(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate?
[(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate has a molecular weight of 474.63 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-di(propan-2-yloxy)phosphoryloxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 59909290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).