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

C16H22O9 — CID 66851018

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

2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid (PubChem CID 66851018) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid
• PubChem CID: 66851018
• Molecular Formula: C16H22O9
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.13
• IUPAC Name: 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid
• SMILES: O=C(O)c1c(O)cccc1CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C16H22O9/c17-7-10-12(19)13(20)14(21)16(25-10)24-6-2-4-8-3-1-5-9(18)11(8)15(22)23/h1,3,5,10,12-14,16-21H,2,4,6-7H2,(H,22,23)/t10-,12-,13+,14-,16-/m1/s1
• InChIKey: GFEROUWVMTWRNS-RSQMQNDGSA-N
• XLogP: -1.16
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.34
LogP ≤ 5	-1.16
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-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid?

The IUPAC name of 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid (CID 66851018) is 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid.

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

The canonical SMILES for 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid is O=C(O)c1c(O)cccc1CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is GFEROUWVMTWRNS-RSQMQNDGSA-N. The full InChI is InChI=1S/C16H22O9/c17-7-10-12(19)13(20)14(21)16(25-10)24-6-2-4-8-3-1-5-9(18)11(8)15(22)23/h1,3,5,10,12-14,16-21H,2,4,6-7H2,(H,22,23)/t10-,12-,13+,14-,16-/m1/s1.

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

2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid has a molecular weight of 358.34 g/mol, XLogP of -1.16, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzoic acid is sourced from PubChem (CID 66851018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).