methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate

C95H122Cl9N3O32Si3 — CID 72711466

About methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate (PubChem CID 72711466) has the molecular formula C95H122Cl9N3O32Si3 and a molecular weight of 2221.34 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate
• PubChem CID: 72711466
• Molecular Formula: C95H122Cl9N3O32Si3
• Molecular Weight: 2221.34 g/mol
• Exact Mass: 2215.45
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O[C@@H]4[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC5CC=CC5)O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]45)O[C@@H]3C(=O)OC)O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]23)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C95H122Cl9N3O32Si3/c1-87(2,3)140(88(4,5)6)120-45-53-60(137-140)59(108)56(105-84(115)93(96,97)98)79(124-53)133-65-67(127-73(109)48-35-25-21-26-36-48)71(129-75(111)50-39-29-23-30-40-50)83(135-69(65)77(113)118-19)132-64-58(107-86(117)95(102,103)104)81(126-55-47-122-142(91(13,14)15,92(16,17)18)139-62(55)64)134-66-68(128-74(110)49-37-27-22-28-38-49)72(130-76(112)51-41-31-24-32-42-51)82(136-70(66)78(114)119-20)131-63-57(106-85(116)94(99,100)101)80(123-52-43-33-34-44-52)125-54-46-121-141(89(7,8)9,90(10,11)12)138-61(54)63/h21-42,52-72,79-83,108H,43-47H2,1-20H3,(H,105,115)(H,106,116)(H,107,117)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71-,72-,79+,80-,81+,82-,83-/m1/s1
• InChIKey: LTAMFUJBYPLQKG-QNKPMSLSSA-N
• XLogP: 14.43
• TPSA: 413.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.34
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate (CID 72711466) is methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O[C@@H]4[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC5CC=CC5)O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]45)O[C@@H]3C(=O)OC)O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]23)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The InChIKey is LTAMFUJBYPLQKG-QNKPMSLSSA-N. The full InChI is InChI=1S/C95H122Cl9N3O32Si3/c1-87(2,3)140(88(4,5)6)120-45-53-60(137-140)59(108)56(105-84(115)93(96,97)98)79(124-53)133-65-67(127-73(109)48-35-25-21-26-36-48)71(129-75(111)50-39-29-23-30-40-50)83(135-69(65)77(113)118-19)132-64-58(107-86(117)95(102,103)104)81(126-55-47-122-142(91(13,14)15,92(16,17)18)139-62(55)64)134-66-68(128-74(110)49-37-27-22-28-38-49)72(130-76(112)51-41-31-24-32-42-51)82(136-70(66)78(114)119-20)131-63-57(106-85(116)94(99,100)101)80(123-52-43-33-34-44-52)125-54-46-121-141(89(7,8)9,90(10,11)12)138-61(54)63/h21-42,52-72,79-83,108H,43-47H2,1-20H3,(H,105,115)(H,106,116)(H,107,117)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71-,72-,79+,80-,81+,82-,83-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate has a molecular weight of 2221.34 g/mol, XLogP of 14.43, 23 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-6-cyclopent-3-en-1-yloxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-2-methoxycarbonyloxan-3-yl]oxy-2,2-ditert-butyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-hydroxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate is sourced from PubChem (CID 72711466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).