(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid

C13H18O11 — CID 175950976

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid (PubChem CID 175950976) has the molecular formula C13H18O11 and a molecular weight of 350.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
• PubChem CID: 175950976
• Molecular Formula: C13H18O11
• Molecular Weight: 350.28 g/mol
• Exact Mass: 350.08
• IUPAC Name: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C7H6O5.C6H12O6/c8-4-1-3(7(11)12)2-5(9)6(4)10;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,8-10H,(H,11,12);1,3-6,8-12H,2H2/t;3-,4+,5+,6-/m.0/s1
• InChIKey: WYJFRQVUQLEMCI-LNEKJHARSA-N
• XLogP: -2.88
• TPSA: 216.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.28
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid?

The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid (CID 175950976) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid.

What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid?

The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid?

The InChIKey is WYJFRQVUQLEMCI-LNEKJHARSA-N. The full InChI is InChI=1S/C7H6O5.C6H12O6/c8-4-1-3(7(11)12)2-5(9)6(4)10;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,8-10H,(H,11,12);1,3-6,8-12H,2H2/t;3-,4+,5+,6-/m.0/s1.

What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid?

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid has a molecular weight of 350.28 g/mol, XLogP of -2.88, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 175950976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).