6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H44O16 — CID 123694231

About 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 123694231) has the molecular formula C32H44O16 and a molecular weight of 684.69 g/mol. Its IUPAC name is 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 123694231
• Molecular Formula: C32H44O16
• Molecular Weight: 684.69 g/mol
• Exact Mass: 684.26
• IUPAC Name: 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc(CC(C)C(C)Cc2ccc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)cc1OC(C)OC(C(=O)O)C(O)C(O)CO
• InChI: InChI=1S/C32H44O16/c1-14(9-17-5-7-19(34)22(11-17)47-32-27(39)25(37)26(38)29(48-32)31(42)43)15(2)10-18-6-8-21(44-4)23(12-18)45-16(3)46-28(30(40)41)24(36)20(35)13-33/h5-8,11-12,14-16,20,24-29,32-39H,9-10,13H2,1-4H3,(H,40,41)(H,42,43)
• InChIKey: VHTXFQHNLMHFGI-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.69
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 123694231) is 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(CC(C)C(C)Cc2ccc(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)cc1OC(C)OC(C(=O)O)C(O)C(O)CO.

What is the InChIKey of 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is VHTXFQHNLMHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O16/c1-14(9-17-5-7-19(34)22(11-17)47-32-27(39)25(37)26(38)29(48-32)31(42)43)15(2)10-18-6-8-21(44-4)23(12-18)45-16(3)46-28(30(40)41)24(36)20(35)13-33/h5-8,11-12,14-16,20,24-29,32-39H,9-10,13H2,1-4H3,(H,40,41)(H,42,43).

What are the key properties of 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 684.69 g/mol, XLogP of -0.36, 17 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 123694231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).