(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol

C58H92O9SSi3 — CID 134982162

About (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol

(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol (PubChem CID 134982162) has the molecular formula C58H92O9SSi3 and a molecular weight of 1049.69 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol.

Molecular Properties

• Compound Name: (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
• PubChem CID: 134982162
• Molecular Formula: C58H92O9SSi3
• Molecular Weight: 1049.69 g/mol
• Exact Mass: 1048.58
• IUPAC Name: (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C)O1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C58H92O9SSi3/c1-15-69(16-2,17-3)67-54-41-49(43-64-71(57(11,12)13,51-34-23-19-24-35-51)52-36-25-20-26-37-52)65-53(54)40-47(10)56(59)55(68(60,61)50-32-21-18-22-33-50)42-58(62-14)38-29-31-48(66-58)30-27-28-39-63-70(44(4)5,45(6)7)46(8)9/h18-27,29-37,44-49,53-56,59H,15-17,28,38-43H2,1-14H3/b30-27+/t47-,48-,49+,53-,54-,55?,56?,58-/m0/s1
• InChIKey: YDTQDIRGGKETID-COFJLOOOSA-N
• XLogP: 12.56
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.69
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol?

The IUPAC name of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol (CID 134982162) is (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol.

What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol?

The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol is CC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C)O1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol?

The InChIKey is YDTQDIRGGKETID-COFJLOOOSA-N. The full InChI is InChI=1S/C58H92O9SSi3/c1-15-69(16-2,17-3)67-54-41-49(43-64-71(57(11,12)13,51-34-23-19-24-35-51)52-36-25-20-26-37-52)65-53(54)40-47(10)56(59)55(68(60,61)50-32-21-18-22-33-50)42-58(62-14)38-29-31-48(66-58)30-27-28-39-63-70(44(4)5,45(6)7)46(8)9/h18-27,29-37,44-49,53-56,59H,15-17,28,38-43H2,1-14H3/b30-27+/t47-,48-,49+,53-,54-,55?,56?,58-/m0/s1.

What are the key properties of (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol?

(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol has a molecular weight of 1049.69 g/mol, XLogP of 12.56, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol is sourced from PubChem (CID 134982162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).