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

C50H86O10SSi2 — CID 58991036

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

3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58991036) has the molecular formula C50H86O10SSi2 and a molecular weight of 935.47 g/mol. Its IUPAC name is 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 58991036
• Molecular Formula: C50H86O10SSi2
• Molecular Weight: 935.47 g/mol
• Exact Mass: 934.55
• IUPAC Name: 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: C=C1C(CC2OC(C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C
• InChI: InChI=1S/C50H86O10SSi2/c1-34-28-38(25-26-42-35(2)29-37(57-42)22-21-27-55-47(51)48(4,5)6)58-43(36(34)3)31-44-41(33-61(52,53)40-23-19-18-20-24-40)46(54-13)45(59-44)30-39(60-63(16,17)50(10,11)12)32-56-62(14,15)49(7,8)9/h18-20,23-24,34,37-39,41-46H,2-3,21-22,25-33H2,1,4-17H3/t34-,37?,38+,39-,41+,42+,43?,44?,45?,46-/m1/s1
• InChIKey: MJKUWUDAYZGTGI-SYHLVJDUSA-N
• XLogP: 11.26
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.47
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58991036) is 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C(CC2OC(C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C.

What is the InChIKey of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is MJKUWUDAYZGTGI-SYHLVJDUSA-N. The full InChI is InChI=1S/C50H86O10SSi2/c1-34-28-38(25-26-42-35(2)29-37(57-42)22-21-27-55-47(51)48(4,5)6)58-43(36(34)3)31-44-41(33-61(52,53)40-23-19-18-20-24-40)46(54-13)45(59-44)30-39(60-63(16,17)50(10,11)12)32-56-62(14,15)49(7,8)9/h18-20,23-24,34,37-39,41-46H,2-3,21-22,25-33H2,1,4-17H3/t34-,37?,38+,39-,41+,42+,43?,44?,45?,46-/m1/s1.

What are the key properties of 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 935.47 g/mol, XLogP of 11.26, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).