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

C43H44O25 — CID 162886137

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

6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162886137) has the molecular formula C43H44O25 and a molecular weight of 960.80 g/mol. Its IUPAC name is 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 162886137
• Molecular Formula: C43H44O25
• Molecular Weight: 960.80 g/mol
• Exact Mass: 960.22
• IUPAC Name: 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)OC(CO)C(O)C3O)OC(C(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C43H44O25/c1-60-23-10-15(2-8-19(23)46)3-9-26(49)64-38-34(65-41-32(54)29(51)31(53)35(66-41)39(56)57)33(55)36(40(58)59)67-43(38)68-37-30(52)28(50)25(14-44)63-42(37)61-18-11-20(47)27-21(48)13-22(62-24(27)12-18)16-4-6-17(45)7-5-16/h2-13,25,28-38,41-47,50-55H,14H2,1H3,(H,56,57)(H,58,59)
• InChIKey: SLQOUENTJMRKSY-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 398.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.80
LogP ≤ 5	-2.14
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-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162886137) is 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)OC(CO)C(O)C3O)OC(C(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O.

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

The InChIKey is SLQOUENTJMRKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44O25/c1-60-23-10-15(2-8-19(23)46)3-9-26(49)64-38-34(65-41-32(54)29(51)31(53)35(66-41)39(56)57)33(55)36(40(58)59)67-43(38)68-37-30(52)28(50)25(14-44)63-42(37)61-18-11-20(47)27-21(48)13-22(62-24(27)12-18)16-4-6-17(45)7-5-16/h2-13,25,28-38,41-47,50-55H,14H2,1H3,(H,56,57)(H,58,59).

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

6-[2-carboxy-6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 960.80 g/mol, XLogP of -2.14, 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-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).