methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

C49H56O16Si — CID 102492166

About methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (PubChem CID 102492166) has the molecular formula C49H56O16Si and a molecular weight of 929.06 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
• PubChem CID: 102492166
• Molecular Formula: C49H56O16Si
• Molecular Weight: 929.06 g/mol
• Exact Mass: 928.33
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@H](Oc3ccc(OC)cc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
• InChI: InChI=1S/C49H56O16Si/c1-48(2,3)66(49(4,5)6)57-28-34-36(65-66)39(41(62-44(53)31-22-16-11-17-23-31)46(59-34)58-33-26-24-32(55-7)25-27-33)64-47-40(61-43(52)30-20-14-10-15-21-30)37(35(50)38(63-47)45(54)56-8)60-42(51)29-18-12-9-13-19-29/h9-27,34-41,46-47,50H,28H2,1-8H3/t34-,35+,36+,37+,38+,39+,40-,41-,46-,47+/m1/s1
• InChIKey: DMZPKDRUZXGXQF-HHDGUTBQSA-N
• XLogP: 6.58
• TPSA: 190.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.06
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate (CID 102492166) is methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@H](Oc3ccc(OC)cc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?

The InChIKey is DMZPKDRUZXGXQF-HHDGUTBQSA-N. The full InChI is InChI=1S/C49H56O16Si/c1-48(2,3)66(49(4,5)6)57-28-34-36(65-66)39(41(62-44(53)31-22-16-11-17-23-31)46(59-34)58-33-26-24-32(55-7)25-27-33)64-47-40(61-43(52)30-20-14-10-15-21-30)37(35(50)38(63-47)45(54)56-8)60-42(51)29-18-12-9-13-19-29/h9-27,34-41,46-47,50H,28H2,1-8H3/t34-,35+,36+,37+,38+,39+,40-,41-,46-,47+/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate has a molecular weight of 929.06 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 102492166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).