2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

C19H28O9 — CID 163298741

About 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 163298741) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• PubChem CID: 163298741
• Molecular Formula: C19H28O9
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES: CCCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O
• InChI: InChI=1S/C19H28O9/c1-2-3-4-5-6-10-7-11(8-13(21)14(10)17(24)25)27-19-12(9-20)15(22)16(23)18(26)28-19/h7-8,12,15-16,18-23,26H,2-6,9H2,1H3,(H,24,25)/t12-,15-,16+,18+,19?/m1/s1
• InChIKey: FVTXKBVCGHUNSR-RTBHXVTFSA-N
• XLogP: 0.60
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The IUPAC name of 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 163298741) is 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is CCCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O.

What is the InChIKey of 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The InChIKey is FVTXKBVCGHUNSR-RTBHXVTFSA-N. The full InChI is InChI=1S/C19H28O9/c1-2-3-4-5-6-10-7-11(8-13(21)14(10)17(24)25)27-19-12(9-20)15(22)16(23)18(26)28-19/h7-8,12,15-16,18-23,26H,2-6,9H2,1H3,(H,24,25)/t12-,15-,16+,18+,19?/m1/s1.

What are the key properties of 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 400.42 g/mol, XLogP of 0.60, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 163298741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).