3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane

C44H82O8SSi3 — CID 131749875

IUPAC3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane
SMILESC=C1[C@H](C)C[C@H](CCCO[Si](CC)(CC)CC)O[C@@H]1C[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)c1ccccc1
InChIInChI=1S/C44H82O8SSi3/c1-17-56(18-2,19-3)48-27-23-24-35-28-33(4)34(5)39(50-35)30-40-38(32-53(45,46)37-25-21-20-22-26-37)42(47-12)41(51-40)29-36(52-55(15,16)44(9,10)11)31-49-54(13,14)43(6,7)8/h20-22,25-26,33,35-36,38-42H,5,17-19,23-24,27-32H2,1-4,6-16H3/t33-,35+,36+,38+,39-,40+,41-,42-/m1/s1
InChIKeySQFYCYHNVWFBSY-CVVYFEGTSA-N
MW855.46 g/mol
LogP11.20
Rot. Bonds21

About 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane

3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane (PubChem CID 131749875) has the molecular formula C44H82O8SSi3 and a molecular weight of 855.46 g/mol. Its IUPAC name is 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane.

Molecular Properties

Compound Name3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane
PubChem CID131749875
Molecular FormulaC44H82O8SSi3
Molecular Weight855.46 g/mol
Exact Mass854.50
IUPAC Name3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane
SMILESC=C1[C@H](C)C[C@H](CCCO[Si](CC)(CC)CC)O[C@@H]1C[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)c1ccccc1
InChIInChI=1S/C44H82O8SSi3/c1-17-56(18-2,19-3)48-27-23-24-35-28-33(4)34(5)39(50-35)30-40-38(32-53(45,46)37-25-21-20-22-26-37)42(47-12)41(51-40)29-36(52-55(15,16)44(9,10)11)31-49-54(13,14)43(6,7)8/h20-22,25-26,33,35-36,38-42H,5,17-19,23-24,27-32H2,1-4,6-16H3/t33-,35+,36+,38+,39-,40+,41-,42-/m1/s1
InChIKeySQFYCYHNVWFBSY-CVVYFEGTSA-N
XLogP11.20
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.46
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane?
The IUPAC name of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane (CID 131749875) is 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane.
What is the SMILES notation for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane?
The canonical SMILES for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane is C=C1[C@H](C)C[C@H](CCCO[Si](CC)(CC)CC)O[C@@H]1C[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)c1ccccc1.
What is the InChIKey of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane?
The InChIKey is SQFYCYHNVWFBSY-CVVYFEGTSA-N. The full InChI is InChI=1S/C44H82O8SSi3/c1-17-56(18-2,19-3)48-27-23-24-35-28-33(4)34(5)39(50-35)30-40-38(32-53(45,46)37-25-21-20-22-26-37)42(47-12)41(51-40)29-36(52-55(15,16)44(9,10)11)31-49-54(13,14)43(6,7)8/h20-22,25-26,33,35-36,38-42H,5,17-19,23-24,27-32H2,1-4,6-16H3/t33-,35+,36+,38+,39-,40+,41-,42-/m1/s1.
What are the key properties of 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane?
3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane has a molecular weight of 855.46 g/mol, XLogP of 11.20, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propoxy-triethylsilane is sourced from PubChem (CID 131749875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).