propyl 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]-2,2-dimethylpropanoate

C43H76O9SSi2 — CID 175257923

IUPACpropyl 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]-2,2-dimethylpropanoate
SMILESC=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)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/C43H76O9SSi2/c1-17-23-48-40(44)43(10,11)27-32-24-30(2)31(3)36(50-32)26-37-35(29-53(45,46)34-21-19-18-20-22-34)39(47-12)38(51-37)25-33(52-55(15,16)42(7,8)9)28-49-54(13,14)41(4,5)6/h18-22,30,32-33,35-39H,3,17,23-29H2,1-2,4-16H3/t30-,32+,33+,35+,36-,37+,38-,39-/m1/s1
InChIKeyMWNPAZBIIRSLIE-LBJLDZCWSA-N
MW825.31 g/mol
LogP9.77
Rot. Bonds18

About propyl 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]-2,2-dimethylpropanoate

propyl 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]-2,2-dimethylpropanoate (PubChem CID 175257923) has the molecular formula C43H76O9SSi2 and a molecular weight of 825.31 g/mol. Its IUPAC name is propyl 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]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepropyl 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]-2,2-dimethylpropanoate
PubChem CID175257923
Molecular FormulaC43H76O9SSi2
Molecular Weight825.31 g/mol
Exact Mass824.47
IUPAC Namepropyl 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]-2,2-dimethylpropanoate
SMILESC=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)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/C43H76O9SSi2/c1-17-23-48-40(44)43(10,11)27-32-24-30(2)31(3)36(50-32)26-37-35(29-53(45,46)34-21-19-18-20-22-34)39(47-12)38(51-37)25-33(52-55(15,16)42(7,8)9)28-49-54(13,14)41(4,5)6/h18-22,30,32-33,35-39H,3,17,23-29H2,1-2,4-16H3/t30-,32+,33+,35+,36-,37+,38-,39-/m1/s1
InChIKeyMWNPAZBIIRSLIE-LBJLDZCWSA-N
XLogP9.77
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.31
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propyl 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]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 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]-2,2-dimethylpropanoate?
The IUPAC name of propyl 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]-2,2-dimethylpropanoate (CID 175257923) is propyl 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]-2,2-dimethylpropanoate.
What is the SMILES notation for propyl 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]-2,2-dimethylpropanoate?
The canonical SMILES for propyl 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]-2,2-dimethylpropanoate is C=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)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 propyl 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]-2,2-dimethylpropanoate?
The InChIKey is MWNPAZBIIRSLIE-LBJLDZCWSA-N. The full InChI is InChI=1S/C43H76O9SSi2/c1-17-23-48-40(44)43(10,11)27-32-24-30(2)31(3)36(50-32)26-37-35(29-53(45,46)34-21-19-18-20-22-34)39(47-12)38(51-37)25-33(52-55(15,16)42(7,8)9)28-49-54(13,14)41(4,5)6/h18-22,30,32-33,35-39H,3,17,23-29H2,1-2,4-16H3/t30-,32+,33+,35+,36-,37+,38-,39-/m1/s1.
What are the key properties of propyl 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]-2,2-dimethylpropanoate?
propyl 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]-2,2-dimethylpropanoate has a molecular weight of 825.31 g/mol, XLogP of 9.77, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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]-2,2-dimethylpropanoate is sourced from PubChem (CID 175257923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).