6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H42O26 — CID 162903781

About 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162903781) has the molecular formula C43H42O26 and a molecular weight of 974.78 g/mol. Its IUPAC name is 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 162903781
• Molecular Formula: C43H42O26
• Molecular Weight: 974.78 g/mol
• Exact Mass: 974.20
• IUPAC Name: 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(OC5OC(C(=O)O)C(O)C(O)C5O)C4OC(=O)C=Cc4ccc(O)cc4)cc3o2)ccc1O
• InChI: InChI=1S/C43H42O26/c1-61-22-10-15(5-8-18(22)45)21-13-20(47)25-19(46)11-17(12-23(25)63-21)62-42-36(29(52)28(51)34(67-42)39(57)58)69-43-37(64-24(48)9-4-14-2-6-16(44)7-3-14)32(31(54)35(68-43)40(59)60)65-41-30(53)26(49)27(50)33(66-41)38(55)56/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)
• InChIKey: VMRUELIQBFPWSB-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 415.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.78
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162903781) is 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(OC5OC(C(=O)O)C(O)C(O)C5O)C4OC(=O)C=Cc4ccc(O)cc4)cc3o2)ccc1O.

What is the InChIKey of 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is VMRUELIQBFPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42O26/c1-61-22-10-15(5-8-18(22)45)21-13-20(47)25-19(46)11-17(12-23(25)63-21)62-42-36(29(52)28(51)34(67-42)39(57)58)69-43-37(64-24(48)9-4-14-2-6-16(44)7-3-14)32(31(54)35(68-43)40(59)60)65-41-30(53)26(49)27(50)33(66-41)38(55)56/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 974.78 g/mol, XLogP of -2.05, 14 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162903781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).