(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid

C33H46O17 — CID 102083234

About (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid

(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid (PubChem CID 102083234) has the molecular formula C33H46O17 and a molecular weight of 714.71 g/mol. Its IUPAC name is (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid
• PubChem CID: 102083234
• Molecular Formula: C33H46O17
• Molecular Weight: 714.71 g/mol
• Exact Mass: 714.27
• IUPAC Name: (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid
• SMILES: COc1ccc(C[C@H](CO)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)C(=O)O)cc1OC
• InChI: InChI=1S/C33H46O17/c1-44-19-6-4-15(10-21(19)45-2)8-17(12-34)18(31(42)43)9-16-5-7-20(22(11-16)46-3)48-33-30(41)28(39)26(37)24(50-33)14-47-32-29(40)27(38)25(36)23(13-35)49-32/h4-7,10-11,17-18,23-30,32-41H,8-9,12-14H2,1-3H3,(H,42,43)/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
• InChIKey: JUZCAIAKFDDGOX-VHLNOCCKSA-N
• XLogP: -2.19
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.71
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid?

The IUPAC name of (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid (CID 102083234) is (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid.

What is the SMILES notation for (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid?

The canonical SMILES for (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid is COc1ccc(C[C@H](CO)[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)C(=O)O)cc1OC.

What is the InChIKey of (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid?

The InChIKey is JUZCAIAKFDDGOX-VHLNOCCKSA-N. The full InChI is InChI=1S/C33H46O17/c1-44-19-6-4-15(10-21(19)45-2)8-17(12-34)18(31(42)43)9-16-5-7-20(22(11-16)46-3)48-33-30(41)28(39)26(37)24(50-33)14-47-32-29(40)27(38)25(36)23(13-35)49-32/h4-7,10-11,17-18,23-30,32-41H,8-9,12-14H2,1-3H3,(H,42,43)/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1.

What are the key properties of (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid?

(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid has a molecular weight of 714.71 g/mol, XLogP of -2.19, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 102083234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).