(5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid

C29H34O14 — CID 163004228

About (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid

(5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid (PubChem CID 163004228) has the molecular formula C29H34O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
• PubChem CID: 163004228
• Molecular Formula: C29H34O14
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O
• InChI: InChI=1S/C29H34O14/c1-11-38-9-20-27(41-11)24(32)25(33)29(42-20)43-26-14-7-17-16(39-10-40-17)6-13(14)21(22(28(34)35)15(26)8-30)12-4-18(36-2)23(31)19(5-12)37-3/h4-7,11,15,20-22,24-27,29-33H,8-10H2,1-3H3,(H,34,35)/t11-,15+,20+,21-,22-,24-,25+,26-,27-,29+/m1/s1
• InChIKey: IRWMJBVWHXLXJX-RAKQVHJSSA-N
• XLogP: 0.86
• TPSA: 192.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?

The IUPAC name of (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid (CID 163004228) is (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid.

What is the SMILES notation for (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?

The canonical SMILES for (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O.

What is the InChIKey of (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?

The InChIKey is IRWMJBVWHXLXJX-RAKQVHJSSA-N. The full InChI is InChI=1S/C29H34O14/c1-11-38-9-20-27(41-11)24(32)25(33)29(42-20)43-26-14-7-17-16(39-10-40-17)6-13(14)21(22(28(34)35)15(26)8-30)12-4-18(36-2)23(31)19(5-12)37-3/h4-7,11,15,20-22,24-27,29-33H,8-10H2,1-3H3,(H,34,35)/t11-,15+,20+,21-,22-,24-,25+,26-,27-,29+/m1/s1.

What are the key properties of (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?

(5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid has a molecular weight of 606.58 g/mol, XLogP of 0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R,8S)-8-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(hydroxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid is sourced from PubChem (CID 163004228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).