[(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate

C49H52N4O20 — CID 102301345

About [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 102301345) has the molecular formula C49H52N4O20 and a molecular weight of 1016.96 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
• PubChem CID: 102301345
• Molecular Formula: C49H52N4O20
• Molecular Weight: 1016.96 g/mol
• Exact Mass: 1016.32
• IUPAC Name: [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
• SMILES: CO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C49H52N4O20/c1-23-36(70-45(60)28-15-9-7-10-16-28)41(42(49(61-6)64-23)73-47-34(51-52-50)39(66-26(4)56)37(65-25(3)55)32(68-47)21-62-24(2)54)72-48-35(53-43(58)30-19-13-14-20-31(30)44(53)59)40(67-27(5)57)38-33(69-48)22-63-46(71-38)29-17-11-8-12-18-29/h7-20,23,32-42,46-49H,21-22H2,1-6H3/t23-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,46?,47+,48-,49+/m0/s1
• InChIKey: LZPRGNMLUDPMQQ-AOCZIDHZSA-N
• XLogP: 3.64
• TPSA: 291.48 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.96
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate (CID 102301345) is [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate is CO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?

The InChIKey is LZPRGNMLUDPMQQ-AOCZIDHZSA-N. The full InChI is InChI=1S/C49H52N4O20/c1-23-36(70-45(60)28-15-9-7-10-16-28)41(42(49(61-6)64-23)73-47-34(51-52-50)39(66-26(4)56)37(65-25(3)55)32(68-47)21-62-24(2)54)72-48-35(53-43(58)30-19-13-14-20-31(30)44(53)59)40(67-27(5)57)38-33(69-48)22-63-46(71-38)29-17-11-8-12-18-29/h7-20,23,32-42,46-49H,21-22H2,1-6H3/t23-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,46?,47+,48-,49+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?

[(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 1016.96 g/mol, XLogP of 3.64, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 102301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).