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

C19H24O9 — CID 163298731

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

2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 163298731) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• PubChem CID: 163298731
• Molecular Formula: C19H24O9
• Molecular Weight: 396.39 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES: C#CCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O
• InChI: InChI=1S/C19H24O9/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/h1,7-8,12,15-16,18-23,26H,3-6,9H2,(H,24,25)/t12-,15-,16+,18+,19?/m1/s1
• InChIKey: KLJXUJMYSNEWGU-RTBHXVTFSA-N
• XLogP: -0.18
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.39
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 163298731) is 2-hex-5-ynyl-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-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is C#CCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O.

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

The InChIKey is KLJXUJMYSNEWGU-RTBHXVTFSA-N. The full InChI is InChI=1S/C19H24O9/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/h1,7-8,12,15-16,18-23,26H,3-6,9H2,(H,24,25)/t12-,15-,16+,18+,19?/m1/s1.

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

2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 396.39 g/mol, XLogP of -0.18, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hex-5-ynyl-6-hydroxy-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 163298731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).