(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one

C50H72O9SSi2 — CID 11343533

About (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one

(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one (PubChem CID 11343533) has the molecular formula C50H72O9SSi2 and a molecular weight of 905.36 g/mol. Its IUPAC name is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one.

Molecular Properties

• Compound Name: (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one
• PubChem CID: 11343533
• Molecular Formula: C50H72O9SSi2
• Molecular Weight: 905.36 g/mol
• Exact Mass: 904.44
• IUPAC Name: (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H](OC)O[C@H]1C[C@H](C)C(=O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C50H72O9SSi2/c1-10-61(11-2,12-3)59-45-37-47(54-8)57-44(45)36-39(4)48(51)46(60(52,53)41-28-18-13-19-29-41)38-50(55-9)34-25-27-40(58-50)26-17-16-24-35-56-62(49(5,6)7,42-30-20-14-21-31-42)43-32-22-15-23-33-43/h13-15,17-23,25-26,28-34,39-40,44-47H,10-12,16,24,27,35-38H2,1-9H3/b26-17+/t39-,40+,44-,45-,46?,47+,50+/m0/s1
• InChIKey: ZIBQURJLYZZAQH-BKVMNCKYSA-N
• XLogP: 9.57
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.36
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
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 (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one?

The IUPAC name of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one (CID 11343533) is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one.

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

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

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

The InChIKey is ZIBQURJLYZZAQH-BKVMNCKYSA-N. The full InChI is InChI=1S/C50H72O9SSi2/c1-10-61(11-2,12-3)59-45-37-47(54-8)57-44(45)36-39(4)48(51)46(60(52,53)41-28-18-13-19-29-41)38-50(55-9)34-25-27-40(58-50)26-17-16-24-35-56-62(49(5,6)7,42-30-20-14-21-31-42)43-32-22-15-23-33-43/h13-15,17-23,25-26,28-34,39-40,44-47H,10-12,16,24,27,35-38H2,1-9H3/b26-17+/t39-,40+,44-,45-,46?,47+,50+/m0/s1.

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

(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one has a molecular weight of 905.36 g/mol, XLogP of 9.57, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one is sourced from PubChem (CID 11343533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).