[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

C58H72O33 — CID 10701624

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (PubChem CID 10701624) has the molecular formula C58H72O33 and a molecular weight of 1297.18 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
• PubChem CID: 10701624
• Molecular Formula: C58H72O33
• Molecular Weight: 1297.18 g/mol
• Exact Mass: 1296.40
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(=O)[C@H]2C[C@H](OC(C)=O)[C@]3(O)C(=O)[C@]4(C[C@H](OC(=O)c5ccccc5)[C@H](C)CO4)O[C@@H]3C2)[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C58H72O33/c1-24-20-76-57(19-37(24)85-51(69)35-15-13-12-14-16-35)56(71)58(72)41(78-28(5)62)17-36(18-42(58)91-57)52(70)90-55-50(47(83-33(10)67)44(80-30(7)64)40(87-55)22-74-26(3)60)89-54-49(46(82-32(9)66)43(79-29(6)63)39(86-54)21-73-25(2)59)88-53-48(84-34(11)68)45(81-31(8)65)38(23-75-53)77-27(4)61/h12-16,24,36-50,53-55,72H,17-23H2,1-11H3/t24-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45+,46+,47?,48-,49-,50-,53+,54+,55+,57+,58-/m1/s1
• InChIKey: PCLVTNXYJDCHAD-YFBQAYRQSA-N
• XLogP: -0.23
• TPSA: 417.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.18
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (CID 10701624) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(=O)[C@H]2C[C@H](OC(C)=O)[C@]3(O)C(=O)[C@]4(C[C@H](OC(=O)c5ccccc5)[C@H](C)CO4)O[C@@H]3C2)[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?

The InChIKey is PCLVTNXYJDCHAD-YFBQAYRQSA-N. The full InChI is InChI=1S/C58H72O33/c1-24-20-76-57(19-37(24)85-51(69)35-15-13-12-14-16-35)56(71)58(72)41(78-28(5)62)17-36(18-42(58)91-57)52(70)90-55-50(47(83-33(10)67)44(80-30(7)64)40(87-55)22-74-26(3)60)89-54-49(46(82-32(9)66)43(79-29(6)63)39(86-54)21-73-25(2)59)88-53-48(84-34(11)68)45(81-31(8)65)38(23-75-53)77-27(4)61/h12-16,24,36-50,53-55,72H,17-23H2,1-11H3/t24-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45+,46+,47?,48-,49-,50-,53+,54+,55+,57+,58-/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate has a molecular weight of 1297.18 g/mol, XLogP of -0.23, 20 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl] (2S,3aS,4S,4'S,5'R,6R,7aR)-4-acetyloxy-4'-benzoyloxy-3a-hydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is sourced from PubChem (CID 10701624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).