(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C35H36O14 — CID 3056769

About (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 3056769) has the molecular formula C35H36O14 and a molecular weight of 680.66 g/mol. Its IUPAC name is (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 3056769
• Molecular Formula: C35H36O14
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.21
• IUPAC Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3OC5COC(c6ccccc6O)OC5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C35H36O14/c1-40-23-8-15(9-24(41-2)31(23)42-3)26-17-10-21-22(46-14-45-21)11-18(17)30(19-12-43-33(39)27(19)26)48-35-29(38)28(37)32-25(47-35)13-44-34(49-32)16-6-4-5-7-20(16)36/h4-11,19,25-30,32,34-38H,12-14H2,1-3H3/t19-,25?,26+,27-,28+,29+,30-,32?,34?,35-/m0/s1
• InChIKey: YMQPCIXQSVBLRK-RVKKUCOHSA-N
• XLogP: 2.70
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The IUPAC name of (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 3056769) is (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3OC5COC(c6ccccc6O)OC5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The InChIKey is YMQPCIXQSVBLRK-RVKKUCOHSA-N. The full InChI is InChI=1S/C35H36O14/c1-40-23-8-15(9-24(41-2)31(23)42-3)26-17-10-21-22(46-14-45-21)11-18(17)30(19-12-43-33(39)27(19)26)48-35-29(38)28(37)32-25(47-35)13-44-34(49-32)16-6-4-5-7-20(16)36/h4-11,19,25-30,32,34-38H,12-14H2,1-3H3/t19-,25?,26+,27-,28+,29+,30-,32?,34?,35-/m0/s1.

What are the key properties of (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

(5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 680.66 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5aR,8aR,9R)-5-[[(6R,7R,8R)-7,8-dihydroxy-2-(2-hydroxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 3056769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).