(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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one

C44H58O9SSi — CID 101118183

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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one (PubChem CID 101118183) has the molecular formula C44H58O9SSi and a molecular weight of 791.09 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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
• PubChem CID: 101118183
• Molecular Formula: C44H58O9SSi
• Molecular Weight: 791.09 g/mol
• Exact Mass: 790.36
• 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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one
• SMILES: CO[C@H]1C[C@H](O)[C@H](C[C@H](C)C(=O)C(C[C@@]2(OC)C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)S(=O)(=O)c2ccccc2)O1
• InChI: InChI=1S/C44H58O9SSi/c1-33(30-39-38(45)31-41(49-5)52-39)42(46)40(54(47,48)35-22-12-7-13-23-35)32-44(50-6)28-19-21-34(53-44)20-11-10-18-29-51-55(43(2,3)4,36-24-14-8-15-25-36)37-26-16-9-17-27-37/h7-9,11-17,19-20,22-28,33-34,38-41,45H,10,18,21,29-32H2,1-6H3/b20-11+/t33-,34+,38-,39-,40?,41+,44+/m0/s1
• InChIKey: CTDVBQIQBYGKRG-OCNNUBSBSA-N
• XLogP: 6.54
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.09
LogP ≤ 5	6.54
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 (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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one (CID 101118183) 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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one is CO[C@H]1C[C@H](O)[C@H](C[C@H](C)C(=O)C(C[C@@]2(OC)C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)S(=O)(=O)c2ccccc2)O1.

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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one?

The InChIKey is CTDVBQIQBYGKRG-OCNNUBSBSA-N. The full InChI is InChI=1S/C44H58O9SSi/c1-33(30-39-38(45)31-41(49-5)52-39)42(46)40(54(47,48)35-22-12-7-13-23-35)32-44(50-6)28-19-21-34(53-44)20-11-10-18-29-51-55(43(2,3)4,36-24-14-8-15-25-36)37-26-16-9-17-27-37/h7-9,11-17,19-20,22-28,33-34,38-41,45H,10,18,21,29-32H2,1-6H3/b20-11+/t33-,34+,38-,39-,40?,41+,44+/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)-3-hydroxy-5-methoxyoxolan-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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one has a molecular weight of 791.09 g/mol, XLogP of 6.54, 18 rotatable bonds, 1 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)-3-hydroxy-5-methoxyoxolan-2-yl]-4-methylpentan-3-one is sourced from PubChem (CID 101118183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).