3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid

C27H31NO10 — CID 163086179

About 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid (PubChem CID 163086179) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
• PubChem CID: 163086179
• Molecular Formula: C27H31NO10
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
• SMILES: CC(C)CCNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1O
• InChI: InChI=1S/C27H31NO10/c1-14(2)9-10-28-13-27(35)24(32)22(31)23(25(33)34)38-26(27)37-17-7-8-18-20(11-17)36-12-19(21(18)30)15-3-5-16(29)6-4-15/h3-8,11-12,14,22-24,26,28-29,31-32,35H,9-10,13H2,1-2H3,(H,33,34)
• InChIKey: YLIRGWLGXXYHFJ-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 178.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid (CID 163086179) is 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid is CC(C)CCNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1O.

What is the InChIKey of 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?

The InChIKey is YLIRGWLGXXYHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO10/c1-14(2)9-10-28-13-27(35)24(32)22(31)23(25(33)34)38-26(27)37-17-7-8-18-20(11-17)36-12-19(21(18)30)15-3-5-16(29)6-4-15/h3-8,11-12,14,22-24,26,28-29,31-32,35H,9-10,13H2,1-2H3,(H,33,34).

What are the key properties of 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid has a molecular weight of 529.54 g/mol, XLogP of 1.44, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163086179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).