[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane

C25H46O5SSi2 — CID 102281305

IUPAC[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(S(=O)c2ccccc2)O[C@H]1C
InChIInChI=1S/C25H46O5SSi2/c1-18-20(27-8)21(29-32(9,10)24(2,3)4)22(30-33(11,12)25(5,6)7)23(28-18)31(26)19-16-14-13-15-17-19/h13-18,20-23H,1-12H3/t18-,20-,21+,22-,23?,31?/m0/s1
InChIKeyDPAQKXDWBYCLGM-OAWPLWPESA-N
MW514.88 g/mol
LogP6.33
Rot. Bonds7

About [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane

[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102281305) has the molecular formula C25H46O5SSi2 and a molecular weight of 514.88 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102281305
Molecular FormulaC25H46O5SSi2
Molecular Weight514.88 g/mol
Exact Mass514.26
IUPAC Name[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(S(=O)c2ccccc2)O[C@H]1C
InChIInChI=1S/C25H46O5SSi2/c1-18-20(27-8)21(29-32(9,10)24(2,3)4)22(30-33(11,12)25(5,6)7)23(28-18)31(26)19-16-14-13-15-17-19/h13-18,20-23H,1-12H3/t18-,20-,21+,22-,23?,31?/m0/s1
InChIKeyDPAQKXDWBYCLGM-OAWPLWPESA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10914452
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11227178
[(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
TBDMS(-3)[TBDMS(-5)]2-deoxy-D-eryPenf-SPh
CID 11408425
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668
(2R,3S,4S,5S,6R)-2-(((tert-butyldimethylsilyl)oxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 11773595
[(3R,4R)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 21607909
4-Methylphenyl 1-thio-2,3,4,6-tetrakis-O-(trimethylsilyl)-beta-D-glucopyranoside
CID 44195756
6-(Benzenesulfonyl)hexan-2-yloxy-tri(propan-2-yl)silane
CID 72747865

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 102281305) is [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane is CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(S(=O)c2ccccc2)O[C@H]1C.
What is the InChIKey of [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DPAQKXDWBYCLGM-OAWPLWPESA-N. The full InChI is InChI=1S/C25H46O5SSi2/c1-18-20(27-8)21(29-32(9,10)24(2,3)4)22(30-33(11,12)25(5,6)7)23(28-18)31(26)19-16-14-13-15-17-19/h13-18,20-23H,1-12H3/t18-,20-,21+,22-,23?,31?/m0/s1.
What are the key properties of [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 514.88 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).