tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane

C31H56O6SSi2 — CID 169490847

IUPACtert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H56O6SSi2/c1-14-15-27-26(22-38(32,33)25-18-16-23(2)17-19-25)29(34-9)28(36-27)20-24(37-40(12,13)31(6,7)8)21-35-39(10,11)30(3,4)5/h14,16-19,24,26-29H,1,15,20-22H2,2-13H3/t24-,26-,27-,28+,29+/m0/s1
InChIKeyXKWMVKFHMNTIPA-MQKGOTMSSA-N
MW613.02 g/mol
LogP7.55
Rot. Bonds13

About tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane

tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane (PubChem CID 169490847) has the molecular formula C31H56O6SSi2 and a molecular weight of 613.02 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane
PubChem CID169490847
Molecular FormulaC31H56O6SSi2
Molecular Weight613.02 g/mol
Exact Mass612.33
IUPAC Nametert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane
SMILESC=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H56O6SSi2/c1-14-15-27-26(22-38(32,33)25-18-16-23(2)17-19-25)29(34-9)28(36-27)20-24(37-40(12,13)31(6,7)8)21-35-39(10,11)30(3,4)5/h14,16-19,24,26-29H,1,15,20-22H2,2-13H3/t24-,26-,27-,28+,29+/m0/s1
InChIKeyXKWMVKFHMNTIPA-MQKGOTMSSA-N
XLogP7.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane (CID 169490847) is tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane is C=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane?
The InChIKey is XKWMVKFHMNTIPA-MQKGOTMSSA-N. The full InChI is InChI=1S/C31H56O6SSi2/c1-14-15-27-26(22-38(32,33)25-18-16-23(2)17-19-25)29(34-9)28(36-27)20-24(37-40(12,13)31(6,7)8)21-35-39(10,11)30(3,4)5/h14,16-19,24,26-29H,1,15,20-22H2,2-13H3/t24-,26-,27-,28+,29+/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane has a molecular weight of 613.02 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 169490847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).