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

C18H26O9 — CID 163298698

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

2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 163298698) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• PubChem CID: 163298698
• Molecular Formula: C18H26O9
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.16
• IUPAC Name: 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• SMILES: CCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc(O)c1C(=O)O
• InChI: InChI=1S/C18H26O9/c1-2-3-4-5-9-6-10(7-12(20)13(9)16(23)24)26-18-11(8-19)14(21)15(22)17(25)27-18/h6-7,11,14-15,17-22,25H,2-5,8H2,1H3,(H,23,24)/t11-,14-,15+,17+,18?/m1/s1
• InChIKey: SPCCKGSHUTUWIY-KYIFEEORSA-N
• XLogP: 0.21
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.40
LogP ≤ 5	0.21
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-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The IUPAC name of 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 163298698) is 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

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

The canonical SMILES for 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is 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-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?

The InChIKey is SPCCKGSHUTUWIY-KYIFEEORSA-N. The full InChI is InChI=1S/C18H26O9/c1-2-3-4-5-9-6-10(7-12(20)13(9)16(23)24)26-18-11(8-19)14(21)15(22)17(25)27-18/h6-7,11,14-15,17-22,25H,2-5,8H2,1H3,(H,23,24)/t11-,14-,15+,17+,18?/m1/s1.

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

2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 386.40 g/mol, XLogP of 0.21, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-pentyl-4-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 163298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).