methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate

C48H56Cl3NO15SSi — CID 139255567

About methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 139255567) has the molecular formula C48H56Cl3NO15SSi and a molecular weight of 1053.48 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
• PubChem CID: 139255567
• Molecular Formula: C48H56Cl3NO15SSi
• Molecular Weight: 1053.48 g/mol
• Exact Mass: 1051.22
• IUPAC Name: methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1OC(Sc2ccccc2)[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](OC(=O)CCC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C48H56Cl3NO15SSi/c1-27(53)24-25-32(54)62-35-33(52-45(58)48(49,50)51)43(61-31-26-60-69(46(2,3)4,47(5,6)7)67-34(31)35)65-36-37(63-40(55)28-18-12-9-13-19-28)39(64-41(56)29-20-14-10-15-21-29)44(66-38(36)42(57)59-8)68-30-22-16-11-17-23-30/h9-23,31,33-39,43-44H,24-26H2,1-8H3,(H,52,58)/t31-,33-,34-,35-,36+,37+,38+,39-,43+,44?/m1/s1
• InChIKey: SBXXOSVDQDBLOU-HXHRSGIKSA-N
• XLogP: 7.83
• TPSA: 197.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.48
LogP ≤ 5	7.83
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': '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)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate (CID 139255567) is methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1OC(Sc2ccccc2)[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](OC(=O)CCC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?

The InChIKey is SBXXOSVDQDBLOU-HXHRSGIKSA-N. The full InChI is InChI=1S/C48H56Cl3NO15SSi/c1-27(53)24-25-32(54)62-35-33(52-45(58)48(49,50)51)43(61-31-26-60-69(46(2,3)4,47(5,6)7)67-34(31)35)65-36-37(63-40(55)28-18-12-9-13-19-28)39(64-41(56)29-20-14-10-15-21-29)44(66-38(36)42(57)59-8)68-30-22-16-11-17-23-30/h9-23,31,33-39,43-44H,24-26H2,1-8H3,(H,52,58)/t31-,33-,34-,35-,36+,37+,38+,39-,43+,44?/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?

methyl (2S,3S,4S,5R)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 1053.48 g/mol, XLogP of 7.83, 14 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)-3-[[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-(4-oxopentanoyloxy)-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-dibenzoyloxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 139255567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).