(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C36H32O20 — CID 162639184

About (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 162639184) has the molecular formula C36H32O20 and a molecular weight of 784.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162639184
• Molecular Formula: C36H32O20
• Molecular Weight: 784.63 g/mol
• Exact Mass: 784.15
• IUPAC Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H32O20/c37-15-5-3-14(4-6-15)21-12-20(41)24-19(40)10-16(11-22(24)52-21)51-35-32(28(46)26(44)29(54-35)33(47)48)56-36-31(27(45)25(43)30(55-36)34(49)50)53-23(42)8-2-13-1-7-17(38)18(39)9-13/h1-12,25-32,35-40,43-46H,(H,47,48)(H,49,50)/b8-2+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
• InChIKey: DCNHLORGRHKOOB-QEGIKDHESA-N
• XLogP: -0.27
• TPSA: 329.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.63
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 162639184) is (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The InChIKey is DCNHLORGRHKOOB-QEGIKDHESA-N. The full InChI is InChI=1S/C36H32O20/c37-15-5-3-14(4-6-15)21-12-20(41)24-19(40)10-16(11-22(24)52-21)51-35-32(28(46)26(44)29(54-35)33(47)48)56-36-31(27(45)25(43)30(55-36)34(49)50)53-23(42)8-2-13-1-7-17(38)18(39)9-13/h1-12,25-32,35-40,43-46H,(H,47,48)(H,49,50)/b8-2+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 784.63 g/mol, XLogP of -0.27, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162639184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).