(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

C22H28O15 — CID 171125928

About (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 171125928) has the molecular formula C22H28O15 and a molecular weight of 532.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 171125928
• Molecular Formula: C22H28O15
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.14
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C22H28O15/c1-33-10-6-8(2-4-9(10)24)3-5-12(25)35-19-16(29)15(28)17(20(30)31)36-22(19)37-18-14(27)13(26)11(7-23)34-21(18)32/h2-6,11,13-19,21-24,26-29,32H,7H2,1H3,(H,30,31)/b5-3+/t11-,13-,14+,15+,16+,17+,18-,19-,21-,22+/m1/s1
• InChIKey: NUQPPIIJIVSXRM-HXWYBZPSSA-N
• XLogP: -3.33
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid (CID 171125928) is (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

The InChIKey is NUQPPIIJIVSXRM-HXWYBZPSSA-N. The full InChI is InChI=1S/C22H28O15/c1-33-10-6-8(2-4-9(10)24)3-5-12(25)35-19-16(29)15(28)17(20(30)31)36-22(19)37-18-14(27)13(26)11(7-23)34-21(18)32/h2-6,11,13-19,21-24,26-29,32H,7H2,1H3,(H,30,31)/b5-3+/t11-,13-,14+,15+,16+,17+,18-,19-,21-,22+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 532.45 g/mol, XLogP of -3.33, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 171125928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).