(3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

C24H34O21 — CID 91848693

About (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

(3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (PubChem CID 91848693) has the molecular formula C24H34O21 and a molecular weight of 658.51 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
• PubChem CID: 91848693
• Molecular Formula: C24H34O21
• Molecular Weight: 658.51 g/mol
• Exact Mass: 658.16
• IUPAC Name: (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid
• SMILES: CC1(C(=O)O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)O[C@@H]5COC(C)(C(=O)O)O[C@@H]45)O[C@@H]3CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O1
• InChI: InChI=1S/C24H34O21/c1-23(21(33)34)37-4-6-12(43-23)13(10(29)18(32)38-6)41-19-8(27)7(26)11(5(3-25)39-19)40-20-16-14(9(28)15(42-20)17(30)31)44-24(2,45-16)22(35)36/h5-16,18-20,25-29,32H,3-4H2,1-2H3,(H,30,31)(H,33,34)(H,35,36)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+,15+,16-,18-,19+,20-,23?,24?/m1/s1
• InChIKey: CFLJXGHKSRJCDJ-BLKQCNFFSA-N
• XLogP: -5.75
• TPSA: 316.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.51
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?

The IUPAC name of (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid (CID 91848693) is (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid.

What is the SMILES notation for (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?

The canonical SMILES for (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is CC1(C(=O)O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)O[C@@H]5COC(C)(C(=O)O)O[C@@H]45)O[C@@H]3CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O1.

What is the InChIKey of (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?

The InChIKey is CFLJXGHKSRJCDJ-BLKQCNFFSA-N. The full InChI is InChI=1S/C24H34O21/c1-23(21(33)34)37-4-6-12(43-23)13(10(29)18(32)38-6)41-19-8(27)7(26)11(5(3-25)39-19)40-20-16-14(9(28)15(42-20)17(30)31)44-24(2,45-16)22(35)36/h5-16,18-20,25-29,32H,3-4H2,1-2H3,(H,30,31)(H,33,34)(H,35,36)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+,15+,16-,18-,19+,20-,23?,24?/m1/s1.

What are the key properties of (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid?

(3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid has a molecular weight of 658.51 g/mol, XLogP of -5.75, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,7S,7aS)-4-[(2R,3S,4R,5R,6S)-6-[[(4aR,6R,7S,8R,8aR)-2-carboxy-6,7-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid is sourced from PubChem (CID 91848693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).