[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane

C23H40O4SSi — CID 11015683

IUPAC[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C23H40O4SSi/c1-17(15-25-29(8,9)22(3,4)5)20-21(27-23(6,7)26-20)18(2)16-28(24)19-13-11-10-12-14-19/h10-14,17-18,20-21H,15-16H2,1-9H3/t17-,18-,20-,21-,28?/m0/s1
InChIKeyQAVQZFNXXZTWMM-JEVURDBQSA-N
MW440.72 g/mol
LogP5.61
Rot. Bonds8

About [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane

[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane (PubChem CID 11015683) has the molecular formula C23H40O4SSi and a molecular weight of 440.72 g/mol. Its IUPAC name is [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane
PubChem CID11015683
Molecular FormulaC23H40O4SSi
Molecular Weight440.72 g/mol
Exact Mass440.24
IUPAC Name[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C23H40O4SSi/c1-17(15-25-29(8,9)22(3,4)5)20-21(27-23(6,7)26-20)18(2)16-28(24)19-13-11-10-12-14-19/h10-14,17-18,20-21H,15-16H2,1-9H3/t17-,18-,20-,21-,28?/m0/s1
InChIKeyQAVQZFNXXZTWMM-JEVURDBQSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-Ribofuranoside 2,3-O-isopropylidene-1-phenylthio-5-(t-butyldimethylsilyl)-
CID 91713347
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
CID 11103057
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 11338853
tert-butyl-[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-phenylsulfanyloxolan-3-yl]oxy-dimethylsilane
CID 101860154
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102281305
[(2S,3R,4S,5S,6S)-2-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 132575049
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CID 134840174
[(2S,4S)-4-(benzenesulfonyl)-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-en-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134840177
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane (CID 11015683) is [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane is C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)CS(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane?
The InChIKey is QAVQZFNXXZTWMM-JEVURDBQSA-N. The full InChI is InChI=1S/C23H40O4SSi/c1-17(15-25-29(8,9)22(3,4)5)20-21(27-23(6,7)26-20)18(2)16-28(24)19-13-11-10-12-14-19/h10-14,17-18,20-21H,15-16H2,1-9H3/t17-,18-,20-,21-,28?/m0/s1.
What are the key properties of [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane?
[(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane has a molecular weight of 440.72 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S,5S)-5-[(2R)-1-(benzenesulfinyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11015683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).