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

C38H36O21 — CID 163073984

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

(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 163073984) has the molecular formula C38H36O21 and a molecular weight of 828.68 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163073984
• Molecular Formula: C38H36O21
• Molecular Weight: 828.68 g/mol
• Exact Mass: 828.17
• IUPAC Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)cc4)cc3o2)cc(OC)c1O
• InChI: InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+/t27-,28-,29-,30-,31-,32+,33+,34+,37+,38-/m0/s1
• InChIKey: NBUOZEVVFWDVHF-GGRKPENUSA-N
• XLogP: 0.05
• TPSA: 328.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.68
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 163073984) is (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)cc4)cc3o2)cc(OC)c1O.

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

The InChIKey is NBUOZEVVFWDVHF-GGRKPENUSA-N. The full InChI is InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+/t27-,28-,29-,30-,31-,32+,33+,34+,37+,38-/m0/s1.

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

(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 828.68 g/mol, XLogP of 0.05, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).