(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one

C63H84O9SSi2 — CID 11378213

About (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one

(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one (PubChem CID 11378213) has the molecular formula C63H84O9SSi2 and a molecular weight of 1073.60 g/mol. Its IUPAC name is (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one.

Molecular Properties

• Compound Name: (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
• PubChem CID: 11378213
• Molecular Formula: C63H84O9SSi2
• Molecular Weight: 1073.60 g/mol
• Exact Mass: 1072.54
• IUPAC Name: (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
• SMILES: CC[Si](CC)(CC)O[C@H](CCOCc1ccccc1)[C@@H](C[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)OCc1ccccc1
• InChI: InChI=1S/C63H84O9SSi2/c1-9-74(10-2,11-3)72-58(43-46-68-49-52-31-18-12-19-32-52)59(69-50-53-33-20-13-21-34-53)47-51(4)61(64)60(73(65,66)55-37-23-14-24-38-55)48-63(67-8)44-30-36-54(71-63)35-22-17-29-45-70-75(62(5,6)7,56-39-25-15-26-40-56)57-41-27-16-28-42-57/h12-16,18-28,30-35,37-42,44,51,54,58-60H,9-11,17,29,36,43,45-50H2,1-8H3/b35-22+/t51-,54-,58-,59-,60?,63-/m1/s1
• InChIKey: VRSXHPQLMLSHJP-CPUUMALSSA-N
• XLogP: 13.00
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.60
LogP ≤ 5	13.00
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 (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one?

The IUPAC name of (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one (CID 11378213) is (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one.

What is the SMILES notation for (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one?

The canonical SMILES for (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one is CC[Si](CC)(CC)O[C@H](CCOCc1ccccc1)[C@@H](C[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)OCc1ccccc1.

What is the InChIKey of (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one?

The InChIKey is VRSXHPQLMLSHJP-CPUUMALSSA-N. The full InChI is InChI=1S/C63H84O9SSi2/c1-9-74(10-2,11-3)72-58(43-46-68-49-52-31-18-12-19-32-52)59(69-50-53-33-20-13-21-34-53)47-51(4)61(64)60(73(65,66)55-37-23-14-24-38-55)48-63(67-8)44-30-36-54(71-63)35-22-17-29-45-70-75(62(5,6)7,56-39-25-15-26-40-56)57-41-27-16-28-42-57/h12-16,18-28,30-35,37-42,44,51,54,58-60H,9-11,17,29,36,43,45-50H2,1-8H3/b35-22+/t51-,54-,58-,59-,60?,63-/m1/s1.

What are the key properties of (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one?

(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one has a molecular weight of 1073.60 g/mol, XLogP of 13.00, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one is sourced from PubChem (CID 11378213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).