6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H36O17 — CID 131835833

About 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131835833) has the molecular formula C31H36O17 and a molecular weight of 680.61 g/mol. Its IUPAC name is 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 131835833
• Molecular Formula: C31H36O17
• Molecular Weight: 680.61 g/mol
• Exact Mass: 680.20
• IUPAC Name: 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc(-c2coc3c(C)c(OC)cc(OC4OC(COC5OC(C(=O)O)C(O)C(O)C5O)C(O)C(O)C4O)c3c2=O)cc1OC
• InChI: InChI=1S/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40)
• InChIKey: OQXTWJWUDDWBJT-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 253.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131835833) is 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(-c2coc3c(C)c(OC)cc(OC4OC(COC5OC(C(=O)O)C(O)C(O)C5O)C(O)C(O)C4O)c3c2=O)cc1OC.

What is the InChIKey of 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OQXTWJWUDDWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O17/c1-11-15(42-3)8-17(19-20(32)13(9-44-27(11)19)12-5-6-14(41-2)16(7-12)43-4)46-31-26(38)22(34)21(33)18(47-31)10-45-30-25(37)23(35)24(36)28(48-30)29(39)40/h5-9,18,21-26,28,30-31,33-38H,10H2,1-4H3,(H,39,40).

What are the key properties of 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 680.61 g/mol, XLogP of -1.11, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131835833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).