(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C30H54O33 — CID 161449030

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 161449030) has the molecular formula C30H54O33 and a molecular weight of 942.73 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 161449030
• Molecular Formula: C30H54O33
• Molecular Weight: 942.73 g/mol
• Exact Mass: 942.25
• IUPAC Name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[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.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
• InChI: InChI=1S/C6H10O8.C6H12O7.C6H10O7.C6H10O6.C6H12O5/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;2*7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7/h1-4,7-10H,(H,11,12)(H,13,14);2-5,7-11H,1H2,(H,12,13);1-5,8-11H,(H,12,13);1-6,9-12H;2-6,8-11H,1H3/t1-,2-,3-,4+;2*2-,3-,4+,5-;2*3-,4+,5-,6-/m01111/s1
• InChIKey: WAGYFQPCYWJHJQ-WMJCSZLASA-N
• XLogP: -15.70
• TPSA: 642.31 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.73
LogP ≤ 5	-15.70
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 161449030) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

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

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

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

The InChIKey is WAGYFQPCYWJHJQ-WMJCSZLASA-N. The full InChI is InChI=1S/C6H10O8.C6H12O7.C6H10O7.C6H10O6.C6H12O5/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;2*7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7/h1-4,7-10H,(H,11,12)(H,13,14);2-5,7-11H,1H2,(H,12,13);1-5,8-11H,(H,12,13);1-6,9-12H;2-6,8-11H,1H3/t1-,2-,3-,4+;2*2-,3-,4+,5-;2*3-,4+,5-,6-/m01111/s1.

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

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 942.73 g/mol, XLogP of -15.70, 24 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 161449030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).