methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate

C39H50Cl3NO14Si — CID 10079400

About methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate (PubChem CID 10079400) has the molecular formula C39H50Cl3NO14Si and a molecular weight of 891.27 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate
• PubChem CID: 10079400
• Molecular Formula: C39H50Cl3NO14Si
• Molecular Weight: 891.27 g/mol
• Exact Mass: 889.21
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](OC)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C39H50Cl3NO14Si/c1-37(2,3)58(8,9)57-26-24(43-36(47)39(40,41)42)34(51-23-20-50-38(4,5)56-25(23)26)54-27-28(52-31(44)21-16-12-10-13-17-21)30(35(49-7)55-29(27)33(46)48-6)53-32(45)22-18-14-11-15-19-22/h10-19,23-30,34-35H,20H2,1-9H3,(H,43,47)/t23-,24-,25-,26-,27+,28+,29+,30-,34+,35-/m1/s1
• InChIKey: RKUHPXMCQYIIKL-GCZJCXLWSA-N
• XLogP: 5.49
• TPSA: 172.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.27
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate (CID 10079400) is methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate?

The InChIKey is RKUHPXMCQYIIKL-GCZJCXLWSA-N. The full InChI is InChI=1S/C39H50Cl3NO14Si/c1-37(2,3)58(8,9)57-26-24(43-36(47)39(40,41)42)34(51-23-20-50-38(4,5)56-25(23)26)54-27-28(52-31(44)21-16-12-10-13-17-21)30(35(49-7)55-29(27)33(46)48-6)53-32(45)22-18-14-11-15-19-22/h10-19,23-30,34-35H,20H2,1-9H3,(H,43,47)/t23-,24-,25-,26-,27+,28+,29+,30-,34+,35-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate has a molecular weight of 891.27 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 10079400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).