4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

C41H50O24 — CID 167139787

About 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 167139787) has the molecular formula C41H50O24 and a molecular weight of 926.83 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 167139787
• Molecular Formula: C41H50O24
• Molecular Weight: 926.83 g/mol
• Exact Mass: 926.27
• IUPAC Name: 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• SMILES: COc1cc2c(O[C@@H]3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)c3c(c(C4=CC5=C(CC4O)OCO5)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C41H50O24/c1-53-22-3-15-16(4-23(22)54-2)31(18-7-55-35(50)27(18)26(15)17-5-24-25(6-19(17)43)62-14-61-24)63-39-34(41(52,13-60-39)12-58-36-29(47)28(46)20(44)8-56-36)65-37-30(48)32(21(45)9-57-37)64-38-33(49)40(51,10-42)11-59-38/h3-5,19-21,28-30,32-34,36-39,42-49,51-52H,6-14H2,1-2H3/t19?,20-,21-,28+,29-,30-,32+,33+,34+,36+,37+,38+,39+,40-,41-/m1/s1
• InChIKey: OUBSRGHFJGYBJC-JQFFPPRRSA-N
• XLogP: -3.90
• TPSA: 339.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.83
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 167139787) is 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is COc1cc2c(O[C@@H]3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)c3c(c(C4=CC5=C(CC4O)OCO5)c2cc1OC)C(=O)OC3.

What is the InChIKey of 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is OUBSRGHFJGYBJC-JQFFPPRRSA-N. The full InChI is InChI=1S/C41H50O24/c1-53-22-3-15-16(4-23(22)54-2)31(18-7-55-35(50)27(18)26(15)17-5-24-25(6-19(17)43)62-14-61-24)63-39-34(41(52,13-60-39)12-58-36-29(47)28(46)20(44)8-56-36)65-37-30(48)32(21(45)9-57-37)64-38-33(49)40(51,10-42)11-59-38/h3-5,19-21,28-30,32-34,36-39,42-49,51-52H,6-14H2,1-2H3/t19?,20-,21-,28+,29-,30-,32+,33+,34+,36+,37+,38+,39+,40-,41-/m1/s1.

What are the key properties of 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 926.83 g/mol, XLogP of -3.90, 13 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-9-(6-hydroxy-6,7-dihydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 167139787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).