(2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid

C48H52O30 — CID 163124184

About (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid

(2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid (PubChem CID 163124184) has the molecular formula C48H52O30 and a molecular weight of 1108.91 g/mol. Its IUPAC name is (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid
• PubChem CID: 163124184
• Molecular Formula: C48H52O30
• Molecular Weight: 1108.91 g/mol
• Exact Mass: 1108.25
• IUPAC Name: (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid
• SMILES: O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C48H52O30/c49-14-28-34(59)36(61)39(64)47(74-28)72-25-7-1-17(9-23(25)53)2-8-30(55)76-42(44(65)66)43(45(67)68)77-32(57)13-31(56)69-16-29-35(60)37(62)41(78-46-38(63)33(58)24(54)15-70-46)48(75-29)73-27-12-21-22(52)10-20(51)11-26(21)71-40(27)18-3-5-19(50)6-4-18/h1-12,24,28-29,33-43,46-54,58-64H,13-16H2,(H,65,66)(H,67,68)/b8-2+/t24-,28+,29+,33-,34+,35-,36-,37-,38-,39-,40?,41+,42-,43-,46-,47+,48+/m0/s1
• InChIKey: CQBUGUNBLPPOKA-ARIZPGOVSA-N
• XLogP: -3.91
• TPSA: 481.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.91
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid?

The IUPAC name of (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid (CID 163124184) is (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid.

What is the SMILES notation for (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid?

The canonical SMILES for (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid is O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)CC(=O)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid?

The InChIKey is CQBUGUNBLPPOKA-ARIZPGOVSA-N. The full InChI is InChI=1S/C48H52O30/c49-14-28-34(59)36(61)39(64)47(74-28)72-25-7-1-17(9-23(25)53)2-8-30(55)76-42(44(65)66)43(45(67)68)77-32(57)13-31(56)69-16-29-35(60)37(62)41(78-46-38(63)33(58)24(54)15-70-46)48(75-29)73-27-12-21-22(52)10-20(51)11-26(21)71-40(27)18-3-5-19(50)6-4-18/h1-12,24,28-29,33-43,46-54,58-64H,13-16H2,(H,65,66)(H,67,68)/b8-2+/t24-,28+,29+,33-,34+,35-,36-,37-,38-,39-,40?,41+,42-,43-,46-,47+,48+/m0/s1.

What are the key properties of (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid?

(2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid has a molecular weight of 1108.91 g/mol, XLogP of -3.91, 19 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[[(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid is sourced from PubChem (CID 163124184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).