2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

C18H32O19 — CID 174335379

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one

2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174335379) has the molecular formula C18H32O19 and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
• PubChem CID: 174335379
• Molecular Formula: C18H32O19
• Molecular Weight: 552.44 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
• SMILES: O=C(CO)C(O)C(O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C6H8O7.2C6H12O6/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*7-1-3(9)5(11)6(12)4(10)2-8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2
• InChIKey: DICAMKKRQZNKMW-UHFFFAOYSA-N
• XLogP: -8.00
• TPSA: 368.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	-8.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one (CID 174335379) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)C(O)C(O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one?

The InChIKey is DICAMKKRQZNKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.2C6H12O6/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*7-1-3(9)5(11)6(12)4(10)2-8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2.

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one?

2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 552.44 g/mol, XLogP of -8.00, 15 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).