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

C12H22O13 — CID 87378540

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

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 87378540) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 87378540
• Molecular Formula: C12H22O13
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.11
• IUPAC Name: (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C6H10O7.C6H12O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8-11H,(H,12,13);1,3-6,8-12H,2H2/t2-,3+,4+,5-;3-,4-,5-,6-/m01/s1
• InChIKey: WWWRVNIMESULDO-ORGIXOCPSA-N
• XLogP: -6.67
• TPSA: 253.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	374.30
LogP ≤ 5	-6.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 87378540) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

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

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

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

The InChIKey is WWWRVNIMESULDO-ORGIXOCPSA-N. The full InChI is InChI=1S/C6H10O7.C6H12O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8-11H,(H,12,13);1,3-6,8-12H,2H2/t2-,3+,4+,5-;3-,4-,5-,6-/m01/s1.

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

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 374.30 g/mol, XLogP of -6.67, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 87378540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).