9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

C32H34O16 — CID 162959825

About 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 162959825) has the molecular formula C32H34O16 and a molecular weight of 674.61 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 162959825
• Molecular Formula: C32H34O16
• Molecular Weight: 674.61 g/mol
• Exact Mass: 674.18
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• SMILES: COc1cc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25+,26-,27-,29-,31-,32+/m1/s1
• InChIKey: FQPOABZHQIFORM-MJJPSPLWSA-N
• XLogP: -0.43
• TPSA: 221.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.61
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 162959825) is 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is COc1cc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.

What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is FQPOABZHQIFORM-MJJPSPLWSA-N. The full InChI is InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(15-9-42-30(39)23(15)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-29(24(35)16(34)10-43-32)48-31-27(38)26(37)25(36)21(8-33)46-31/h3-7,16,21,24-27,29,31-38H,8-11H2,1-2H3/t16-,21-,24+,25+,26-,27-,29-,31-,32+/m1/s1.

What are the key properties of 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 674.61 g/mol, XLogP of -0.43, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 162959825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).