(2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

C37H58O30 — CID 10011189

About (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

(2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (PubChem CID 10011189) has the molecular formula C37H58O30 and a molecular weight of 982.84 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• PubChem CID: 10011189
• Molecular Formula: C37H58O30
• Molecular Weight: 982.84 g/mol
• Exact Mass: 982.30
• IUPAC Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H]4O[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@@H]3CO[C@](C)(C(=O)O)O[C@@H]23)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12
• InChI: InChI=1S/C37H58O30/c1-36(34(50)51)56-7-12-25(66-36)27(54-3)22(48)32(61-12)64-28-23(49)33(62-13-8-57-37(2,35(52)53)67-26(13)28)63-24-10(5-39)59-29(21(47)18(24)44)55-6-11-15(41)17(43)20(46)31(60-11)65-30-19(45)16(42)14(40)9(4-38)58-30/h9-33,38-49H,4-8H2,1-3H3,(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,36+,37+/m1/s1
• InChIKey: SFSFLLUUTWMCAG-TXVILRMCSA-N
• XLogP: -9.54
• TPSA: 446.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.84
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The IUPAC name of (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (CID 10011189) is (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

What is the SMILES notation for (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The canonical SMILES for (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H]4O[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@@H]3CO[C@](C)(C(=O)O)O[C@@H]23)O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]12.

What is the InChIKey of (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

The InChIKey is SFSFLLUUTWMCAG-TXVILRMCSA-N. The full InChI is InChI=1S/C37H58O30/c1-36(34(50)51)56-7-12-25(66-36)27(54-3)22(48)32(61-12)64-28-23(49)33(62-13-8-57-37(2,35(52)53)67-26(13)28)63-24-10(5-39)59-29(21(47)18(24)44)55-6-11-15(41)17(43)20(46)31(60-11)65-30-19(45)16(42)14(40)9(4-38)58-30/h9-33,38-49H,4-8H2,1-3H3,(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,36+,37+/m1/s1.

What are the key properties of (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?

(2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid has a molecular weight of 982.84 g/mol, XLogP of -9.54, 14 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is sourced from PubChem (CID 10011189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).