tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane

C18H39O7PSSi — CID 56638584

IUPACtert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane
SMILESCC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](CS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H39O7PSSi/c1-13(2)23-26(19,24-14(3)4)17-16(25-28(9,10)18(5,6)7)11-15(22-17)12-27(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1
InChIKeyKVHAQURWDKAHOG-BBWFWOEESA-N
MW458.63 g/mol
LogP4.58
Rot. Bonds9

About tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane (PubChem CID 56638584) has the molecular formula C18H39O7PSSi and a molecular weight of 458.63 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane
PubChem CID56638584
Molecular FormulaC18H39O7PSSi
Molecular Weight458.63 g/mol
Exact Mass458.19
IUPAC Nametert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane
SMILESCC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](CS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H39O7PSSi/c1-13(2)23-26(19,24-14(3)4)17-16(25-28(9,10)18(5,6)7)11-15(22-17)12-27(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1
InChIKeyKVHAQURWDKAHOG-BBWFWOEESA-N
XLogP4.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane (CID 56638584) is tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane is CC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](CS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane?
The InChIKey is KVHAQURWDKAHOG-BBWFWOEESA-N. The full InChI is InChI=1S/C18H39O7PSSi/c1-13(2)23-26(19,24-14(3)4)17-16(25-28(9,10)18(5,6)7)11-15(22-17)12-27(8,20)21/h13-17H,11-12H2,1-10H3/t15-,16+,17-/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane has a molecular weight of 458.63 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,5S)-2-di(propan-2-yloxy)phosphoryl-5-(methylsulfonylmethyl)oxolan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 56638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).