[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

C107H117N3O26Si — CID 56647055

About [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 56647055) has the molecular formula C107H117N3O26Si and a molecular weight of 1889.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 56647055
• Molecular Formula: C107H117N3O26Si
• Molecular Weight: 1889.19 g/mol
• Exact Mass: 1887.77
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C107H117N3O26Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-47-66-81(124-96(113)73-52-33-22-34-53-73)80(109-110-108)67-122-103-91(131-100(117)77-60-41-26-42-61-77)88(128-97(114)74-54-35-23-36-55-74)85(82(125-103)68-120-94(111)71-48-29-20-30-49-71)134-104-92(132-101(118)78-62-43-27-44-63-78)89(129-98(115)75-56-37-24-38-57-75)86(83(126-104)69-121-95(112)72-50-31-21-32-51-72)135-105-93(133-102(119)79-64-45-28-46-65-79)90(130-99(116)76-58-39-25-40-59-76)87-84(127-105)70-123-137(136-87,106(2,3)4)107(5,6)7/h20-66,80-93,103-105H,8-19,67-70H2,1-7H3/b66-47+/t80-,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91+,92+,93+,103+,104-,105+/m0/s1
• InChIKey: FICPGQNLUQZGAU-PLYSUJCZSA-N
• XLogP: 19.64
• TPSA: 359.30 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.19
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate (CID 56647055) is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is FICPGQNLUQZGAU-PLYSUJCZSA-N. The full InChI is InChI=1S/C107H117N3O26Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-47-66-81(124-96(113)73-52-33-22-34-53-73)80(109-110-108)67-122-103-91(131-100(117)77-60-41-26-42-61-77)88(128-97(114)74-54-35-23-36-55-74)85(82(125-103)68-120-94(111)71-48-29-20-30-49-71)134-104-92(132-101(118)78-62-43-27-44-63-78)89(129-98(115)75-56-37-24-38-57-75)86(83(126-104)69-121-95(112)72-50-31-21-32-51-72)135-105-93(133-102(119)79-64-45-28-46-65-79)90(130-99(116)76-58-39-25-40-59-76)87-84(127-105)70-123-137(136-87,106(2,3)4)107(5,6)7/h20-66,80-93,103-105H,8-19,67-70H2,1-7H3/b66-47+/t80-,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91+,92+,93+,103+,104-,105+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1889.19 g/mol, XLogP of 19.64, 42 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 56647055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).