4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

C36H40O19 — CID 167139770

About 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 167139770) has the molecular formula C36H40O19 and a molecular weight of 776.70 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-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)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 167139770
• Molecular Formula: C36H40O19
• Molecular Weight: 776.70 g/mol
• Exact Mass: 776.22
• IUPAC Name: 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-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]3OCC[C@H](O)[C@H]3O)c3c(c(-c4cc5c(cc4O)OCO5)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C36H40O19/c1-45-21-5-14-15(6-22(21)46-2)30(17-9-48-32(43)26(17)25(14)16-7-23-24(8-19(16)38)53-13-52-23)54-35-31(55-34-28(41)18(37)3-4-47-34)36(44,12-51-35)11-50-33-29(42)27(40)20(39)10-49-33/h5-8,18,20,27-29,31,33-35,37-42,44H,3-4,9-13H2,1-2H3/t18-,20+,27-,28+,29+,31-,33-,34-,35-,36+/m0/s1
• InChIKey: XNEXHSUCZTYILE-OSNMCVBZSA-N
• XLogP: -0.60
• TPSA: 260.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.70
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-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)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 167139770) is 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-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)-3,4-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-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)-3,4-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-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]3OCC[C@H](O)[C@H]3O)c3c(c(-c4cc5c(cc4O)OCO5)c2cc1OC)C(=O)OC3.

What is the InChIKey of 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is XNEXHSUCZTYILE-OSNMCVBZSA-N. The full InChI is InChI=1S/C36H40O19/c1-45-21-5-14-15(6-22(21)46-2)30(17-9-48-32(43)26(17)25(14)16-7-23-24(8-19(16)38)53-13-52-23)54-35-31(55-34-28(41)18(37)3-4-47-34)36(44,12-51-35)11-50-33-29(42)27(40)20(39)10-49-33/h5-8,18,20,27-29,31,33-35,37-42,44H,3-4,9-13H2,1-2H3/t18-,20+,27-,28+,29+,31-,33-,34-,35-,36+/m0/s1.

What are the key properties of 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 776.70 g/mol, XLogP of -0.60, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4R)-3-[(2S,3R,4S)-3,4-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-1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 167139770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).